 | | XRQ | | Name: | VU29 | | Formula: | C22 H16 N4 O3 | | SMILES: | O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4ccc(cc4)[N](=O)=O | | InChi: | InChI=1S/C22H16N4O3/c27-22(17-11-13-19(14-12-17)26(28)29)23-21-15-20(16-7-3-1-4-8-16)24-25(21)18-9-5-2-6-10-18/h1-15H,(H,23,27) | | Synonyms: | N-(1,3-Diphenyl-1H-pyrazolo-5-yl)-4-nitrobenzamide | | Definition date: | 2023-11-09 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | ~{N}-(2,5-diphenylpyrazol-3-yl)-4-nitro-benzamide |
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 | | I3O | | Name: | tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate | | Formula: | C26 H35 N3 O5 | | SMILES: | COc1ccc2c([nH]c3[CH](CC(C)C)N4[CH](Cc23)C(=O)N[CH](CCC(=O)OC(C)(C)C)C4=O)c1 | | InChi: | InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1 | | Definition date: | 2023-07-26 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | ~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-methoxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate |
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 | | I3T | | Name: | (2S,5S,8S)-14-cyclopentyloxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione | | Formula: | C30 H35 N3 O3 | | SMILES: | CC(C)C[CH]1N2[CH](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[CH](Cc6ccccc6)C2=O | | InChi: | InChI=1S/C30H35N3O3/c1-18(2)14-26-28-23(22-13-12-21(16-24(22)31-28)36-20-10-6-7-11-20)17-27-29(34)32-25(30(35)33(26)27)15-19-8-4-3-5-9-19/h3-5,8-9,12-13,16,18,20,25-27,31H,6-7,10-11,14-15,17H2,1-2H3,(H,32,34)/t25-,26-,27-/m0/s1 | | Definition date: | 2023-07-26 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | (2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione |
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 | | A1AOW | | Name: | 4-methoxy-3-[(1-methylpiperidin-4-yl)oxy]-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide | | Formula: | C21 H29 N3 O4 | | SMILES: | CC(C)c1cc(CNC(=O)c2ccc(OC)c(OC3CCN(C)CC3)c2)on1 | | InChi: | InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25) | | Definition date: | 2024-04-19 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | 4-methoxy-3-[(1-methylpiperidin-4-yl)oxy]-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide |
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 | | A1BAF | | Name: | N-{(1P)-5'-({(32E)-33-[(3P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-31-oxo-3,6,9,12,15,18,21,24,27-nonaoxa-30-azatritriacont-32-en-1-yl}carbamoyl)-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide | | Formula: | C70 H83 Cl2 F6 N9 O15 | | SMILES: | Clc1ccc(c(F)c1)c1c(c[NH]c1/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cc(c(F)cc1)c1ccc(N2CC(C)N(C)C(C)C2)c(NC(=O)C2=CNC(=O)C=C2C(F)(F)F)c1)C(=O)NC(CC(=O)N)c1ccc(F)c(Cl)c1 | | InChi: | InChI=1S/C70H83Cl2F6N9O15/c1-44-42-87(43-45(2)86(44)3)62-12-6-46(36-61(62)85-68(92)52-40-83-65(90)38-54(52)70(76,77)78)51-34-48(5-9-56(51)73)67(91)81-15-17-95-19-21-97-23-25-99-27-29-101-31-33-102-32-30-100-28-26-98-24-22-96-20-18-94-16-14-80-64(89)13-11-59-66(50-8-7-49(71)37-58(50)75)53(41-82-59)69(93)84-60(39-63(79)88)47-4-10-57(74)55(72)35-47/h4-13,34-38,40-41,44-45,60,82H,14-33,39,42-43H2,1-3H3,(H2,79,88)(H,80,89)(H,81,91)(H,83,90)(H,84,93)(H,85,92)/b13-11+/t44-,45+,60-/m0/s1 | | Synonyms: | OICR-41114 | | Definition date: | 2024-09-25 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | N-{(1P)-5'-({(32E)-33-[(3P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-31-oxo-3,6,9,12,15,18,21,24,27-nonaoxa-30-azatritriacont-32-en-1-yl}carbamoyl)-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide |
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 | | A1BBA | | Name: | (1R)-1-(2-amino-8-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol | | Formula: | C14 H18 N3 O7 P | | SMILES: | OP(=O)(O)OCC1OC(CC1O)c1cc(C)c2N=C(N)NC(=O)c2c1 | | InChi: | InChI=1S/C14H18N3O7P/c1-6-2-7(3-8-12(6)16-14(15)17-13(8)19)10-4-9(18)11(24-10)5-23-25(20,21)22/h2-3,9-11,18H,4-5H2,1H3,(H2,20,21,22)(H3,15,16,17,19)/t9-,10+,11+/m0/s1 | | Definition date: | 2024-09-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | (1R)-1-(2-amino-8-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol |
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 | | A1BEM | | Name: | N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide | | Formula: | C13 H20 N4 O | | SMILES: | CN1CCN(CC1)c1ncccc1C(=O)NCC | | InChi: | InChI=1S/C13H20N4O/c1-3-14-13(18)11-5-4-6-15-12(11)17-9-7-16(2)8-10-17/h4-6H,3,7-10H2,1-2H3,(H,14,18) | | Synonyms: | ~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine | | Definition date: | 2024-10-30 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide |
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 | | A1D8A | | Name: | [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate | | Formula: | C15 H24 N5 O17 P3 | | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O | | InChi: | InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(9(22)6(34-14)2-33-40(30,31)37-39(27,28)29)36-15-10(23)8(21)5(35-15)1-32-38(24,25)26/h3-6,8-11,14-15,21-23H,1-2H2,(H,30,31)(H2,16,17,18)(H2,24,25,26)(H2,27,28,29)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 | | Definition date: | 2024-05-15 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate |
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 | | A1A2Y | | Name: | 5-methoxy-L-tryptophan | | Formula: | C12 H14 N2 O3 | | SMILES: | O=C(O)C(N)Cc1c[NH]c2ccc(cc21)OC | | InChi: | InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 | | Definition date: | 2024-08-20 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | 5-methoxy-L-tryptophan |
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 | | A1A38 | | Name: | N-methyl-N-(pyridin-3-yl)acetamide | | Formula: | C8 H10 N2 O | | SMILES: | CN(C(C)=O)c1cccnc1 | | InChi: | InChI=1S/C8H10N2O/c1-7(11)10(2)8-4-3-5-9-6-8/h3-6H,1-2H3 | | Definition date: | 2024-08-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | N-methyl-N-(pyridin-3-yl)acetamide |
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 | | A1A39 | | Name: | (3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine | | Formula: | C10 H16 N4 | | SMILES: | CNC1CCCN(C1)c1nnccc1 | | InChi: | InChI=1S/C10H16N4/c1-11-9-4-3-7-14(8-9)10-5-2-6-12-13-10/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-/m1/s1 | | Definition date: | 2024-08-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | (3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine |
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 | | A1A3Q | | Name: | N-{(1R)-1-[(4S)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}acetamide | | Formula: | C10 H12 N4 O | | SMILES: | CC(=O)NC(C)c1nnc2ccccn21 | | InChi: | InChI=1S/C10H12N4O/c1-7(11-8(2)15)10-13-12-9-5-3-4-6-14(9)10/h3-7H,1-2H3,(H,11,15)/t7-/m0/s1 | | Definition date: | 2024-08-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | N-{(1R)-1-[(4S)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}acetamide |
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 | | A1A3R | | Name: | (2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine | | Formula: | C9 H14 Cl N3 O S | | SMILES: | CC1COC(C)CN1Cc1nnsc1Cl | | InChi: | InChI=1S/C9H14ClN3OS/c1-6-5-14-7(2)3-13(6)4-8-9(10)15-12-11-8/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1 | | Definition date: | 2024-08-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | (2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine |
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 | | A1A3U | | Name: | N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanamine | | Formula: | C10 H14 N2 | | SMILES: | CC(NC1CC1)c1cccnc1 | | InChi: | InChI=1S/C10H14N2/c1-8(12-10-4-5-10)9-3-2-6-11-7-9/h2-3,6-8,10,12H,4-5H2,1H3/t8-/m0/s1 | | Definition date: | 2024-08-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanamine |
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 | | A1A3V | | Name: | (2R)-1-(cyclohexylamino)propan-2-ol | | Formula: | C9 H19 N O | | SMILES: | CC(O)CNC1CCCCC1 | | InChi: | InChI=1S/C9H19NO/c1-8(11)7-10-9-5-3-2-4-6-9/h8-11H,2-7H2,1H3/t8-/m1/s1 | | Definition date: | 2024-08-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | (2R)-1-(cyclohexylamino)propan-2-ol |
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 | | A1A3Y | | Name: | 2-(2,2-dimethylpyrrolidin-1-yl)ethan-1-amine | | Formula: | C8 H18 N2 | | SMILES: | CC1(C)CCCN1CCN | | InChi: | InChI=1S/C8H18N2/c1-8(2)4-3-6-10(8)7-5-9/h3-7,9H2,1-2H3 | | Definition date: | 2024-08-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | 2-(2,2-dimethylpyrrolidin-1-yl)ethan-1-amine |
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 | | A1A3Z | | Name: | N,N-diethyl-2-methylbenzamide | | Formula: | C12 H17 N O | | SMILES: | Cc1ccccc1C(=O)N(CC)CC | | InChi: | InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3 | | Definition date: | 2024-08-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | N,N-diethyl-2-methylbenzamide |
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 | | A1A4A | | Name: | (2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide | | Formula: | C9 H13 N3 O2 S | | SMILES: | O=C(Nc1nnc(CC)s1)C1CCCO1 | | InChi: | InChI=1S/C9H13N3O2S/c1-2-7-11-12-9(15-7)10-8(13)6-4-3-5-14-6/h6H,2-5H2,1H3,(H,10,12,13) | | Definition date: | 2024-08-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | (2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide |
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 | | A1A4B | | Name: | [(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone | | Formula: | C11 H16 N2 O S | | SMILES: | O=C(N1CCCCC1C)c1scnc1C | | InChi: | InChI=1S/C11H16N2OS/c1-8-5-3-4-6-13(8)11(14)10-9(2)12-7-15-10/h7-8H,3-6H2,1-2H3/t8-/m0/s1 | | Definition date: | 2024-08-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | [(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone |
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 | | A1EEB | | Name: | 6-fluoranyl-1,2-benzothiazol-3-one | | Formula: | C7 H4 F N O S | | SMILES: | Fc1ccc2C(=O)NSc2c1 | | InChi: | InChI=1S/C7H4FNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10) | | Definition date: | 2024-10-18 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | 6-fluoranyl-1,2-benzothiazol-3-one |
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 | | A1H5R | | Name: | ~{N}-(2-ethylphenyl)-~{N},1-dimethyl-imidazo[4,5-c]pyridin-6-amine | | Formula: | C16 H18 N4 | | SMILES: | CCc1ccccc1N(C)c2cc3n(C)cnc3cn2 | | InChi: | InChI=1S/C16H18N4/c1-4-12-7-5-6-8-14(12)20(3)16-9-15-13(10-17-16)18-11-19(15)2/h5-11H,4H2,1-3H3 | | Definition date: | 2024-03-07 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | ~{N}-(2-ethylphenyl)-~{N},1-dimethyl-imidazo[4,5-c]pyridin-6-amine |
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 | | A1H6Y | | Name: | 1-bromanyl-4-methylsulfonyl-benzene | | Formula: | C7 H7 Br O2 S | | SMILES: | C[S](=O)(=O)c1ccc(Br)cc1 | | InChi: | InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3 | | Definition date: | 2024-03-27 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | 1-bromanyl-4-methylsulfonyl-benzene |
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 | | A1H90 | | Name: | N-[2,4-bis(chloranyl)-5-methoxy-phenyl]-7-[2-(diethylamino)ethoxy]-6-methoxy-quinazolin-4-amine | | Formula: | C22 H26 Cl2 N4 O3 | | SMILES: | CCN(CC)CCOc1cc2ncnc(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OC | | InChi: | InChI=1S/C22H26Cl2N4O3/c1-5-28(6-2)7-8-31-21-11-17-14(9-20(21)30-4)22(26-13-25-17)27-18-12-19(29-3)16(24)10-15(18)23/h9-13H,5-8H2,1-4H3,(H,25,26,27) | | Definition date: | 2024-04-30 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | ~{N}-[2,4-bis(chloranyl)-5-methoxy-phenyl]-7-[2-(diethylamino)ethoxy]-6-methoxy-quinazolin-4-amine |
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 | | A1ICO | | Name: | 7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one | | Formula: | C34 H37 N7 O3 S | | SMILES: | Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[CH]4CCN(C[CH]4c5ccccc5)Cc6sc(cn6)c7ccncc7)C=Nc12 | | InChi: | InChI=1S/C34H37N7O3S/c1-38-15-9-27-31(38)37-23-41(33(27)43)22-34(44)11-17-40(18-12-34)32(42)26-10-16-39(20-28(26)24-5-3-2-4-6-24)21-30-36-19-29(45-30)25-7-13-35-14-8-25/h2-9,13-15,19,23,26,28,44H,10-12,16-18,20-22H2,1H3/t26-,28+/m1/s1 | | Definition date: | 2024-06-03 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | 7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one |
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 | | A1ICU | | Name: | 3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one | | Formula: | C27 H31 N3 O3 | | SMILES: | OC1(CCN(CC1)C(=O)[CH]2CCCC[CH]2c3ccccc3)CN4C=Nc5ccccc5C4=O | | InChi: | InChI=1S/C27H31N3O3/c31-25(22-11-5-4-10-21(22)20-8-2-1-3-9-20)29-16-14-27(33,15-17-29)18-30-19-28-24-13-7-6-12-23(24)26(30)32/h1-3,6-9,12-13,19,21-22,33H,4-5,10-11,14-18H2/t21-,22+/m0/s1 | | Definition date: | 2024-06-04 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | 3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one |
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