| JY6 | Name: | (3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one | Formula: | C16 H10 N2 O2 | SMILES: | O=C1Nc2ccccc2C1=C3Nc4ccccc4C3=O | InChi: | InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13- | Synonyms: | indirubin | Definition date: | 2022-05-16 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one |
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| 7RF | Name: | (6-carbamimidoylnaphthalen-2-yl) 4-carbamimidamidobenzoate | Formula: | C19 H17 N5 O2 | SMILES: | NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc3cc(ccc3c2)C(N)=N | InChi: | InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24) | Definition date: | 2021-10-14 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (6-carbamimidoylnaphthalen-2-yl) 4-carbamimidamidobenzoate |
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| K9I | Name: | (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-((R,Z)-4-(hydroxymethyl)hex-2-en-2-yl)-9-methoxy-12,12-dimethyl-6-oxa-1(1,3)-benzenacyclododecaphan-5-one | Formula: | C26 H40 O7 | SMILES: | CC[CH](CO)C=C(C)[CH]1C[CH](C[CH](O)C(C)(C)c2cccc(C[CH](O)[CH](O)C(=O)O1)c2)OC | InChi: | InChI=1S/C26H40O7/c1-6-17(15-27)10-16(2)22-13-20(32-5)14-23(29)26(3,4)19-9-7-8-18(11-19)12-21(28)24(30)25(31)33-22/h7-11,17,20-24,27-30H,6,12-15H2,1-5H3/b16-10-/t17-,20-,21-,22+,23+,24+/m1/s1 | Definition date: | 2022-05-23 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (3~{R},4~{S},7~{S},9~{S},11~{S})-7-[(~{Z},4~{R})-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-3,4,11-tris(oxidanyl)-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one |
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| 875 | Name: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-azanyl-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate | Formula: | C15 H26 N6 O13 P2 | SMILES: | NC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 | InChi: | InChI=1S/C15H26N6O13P2/c16-1-6(22)10(24)7(23)2-31-35(27,28)34-36(29,30)32-3-8-11(25)12(26)15(33-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-26H,1-3,16H2,(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7+,8+,10-,11+,12+,15+/m0/s1 | Definition date: | 2021-11-26 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-azanyl-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
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| QIA | Name: | 5-[(phenylmethyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid | Formula: | C19 H14 N4 O2 | SMILES: | OC(=O)c1ccc2c(c1)nc(NCc3ccccc3)c4ncncc24 | InChi: | InChI=1S/C19H14N4O2/c24-19(25)13-6-7-14-15-10-20-11-22-17(15)18(23-16(14)8-13)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,21,23)(H,24,25) | Definition date: | 2022-10-31 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 5-[(phenylmethyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid |
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| M0I | Name: | 4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide | Formula: | C26 H27 F N4 O4 | SMILES: | CN(C)c1ccc(cc1)C(=O)N(Cc1ccc(cc1F)C(=O)NO)CC(=O)NCc1ccccc1 | InChi: | InChI=1S/C26H27FN4O4/c1-30(2)22-12-10-19(11-13-22)26(34)31(17-24(32)28-15-18-6-4-3-5-7-18)16-21-9-8-20(14-23(21)27)25(33)29-35/h3-14,35H,15-17H2,1-2H3,(H,28,32)(H,29,33) | Definition date: | 2022-03-10 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide |
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| M0R | Name: | 19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine | Formula: | C21 H22 Cl N3 O5 | SMILES: | Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCCOCCOc2cc1 | InChi: | InChI=1S/C21H22ClN3O5/c1-26-19-12-16-15-11-20(19)30-9-7-28-5-4-27-6-8-29-18-3-2-14(22)10-17(18)25-21(15)24-13-23-16/h2-3,10-13H,4-9H2,1H3,(H,23,24,25) | Definition date: | 2022-03-11 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine |
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| M19 | Name: | 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol | Formula: | C15 H11 Cl F N3 O3 | SMILES: | Clc1cc(Nc2ncnc3cc(OC)c(O)cc32)c(O)cc1F | InChi: | InChI=1S/C15H11ClFN3O3/c1-23-14-5-10-7(2-13(14)22)15(19-6-18-10)20-11-3-8(16)9(17)4-12(11)21/h2-6,21-22H,1H3,(H,18,19,20) | Definition date: | 2022-03-11 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol |
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| M1O | Name: | 19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine | Formula: | C21 H21 Cl F N3 O5 | SMILES: | Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCCOCCOc2cc1F | InChi: | InChI=1S/C21H21ClFN3O5/c1-27-19-11-16-13-8-20(19)31-7-5-29-3-2-28-4-6-30-18-10-15(23)14(22)9-17(18)26-21(13)25-12-24-16/h8-12H,2-7H2,1H3,(H,24,25,26) | Definition date: | 2022-03-11 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine |
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| QO6 | Name: | N-(2,3-dihydro-1H-inden-5-yl)acetamide | Formula: | C11 H13 N O | SMILES: | CC(=O)Nc1ccc2CCCc2c1 | InChi: | InChI=1S/C11H13NO/c1-8(13)12-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3,(H,12,13) | Synonyms: | ~{N}-(2,3-dihydro-1~{H}-inden-5-yl)ethanamide | Definition date: | 2022-11-09 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | ~{N}-(2,3-dihydro-1~{H}-inden-5-yl)ethanamide |
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| QRD | Name: | 8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one | Formula: | C19 H19 Cl F3 N5 O | SMILES: | CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(ccc3Cl)C(F)(F)F | InChi: | InChI=1S/C19H19ClF3N5O/c1-25-18-26-10-11-8-14(13-9-12(19(21,22)23)4-5-15(13)20)17(29)28(16(11)27-18)7-3-2-6-24/h4-5,8-10H,2-3,6-7,24H2,1H3,(H,25,26,27) | Definition date: | 2022-11-14 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one |
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| QRR | Name: | 8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one | Formula: | C18 H20 Cl N5 O | SMILES: | CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3ccccc3Cl | InChi: | InChI=1S/C18H20ClN5O/c1-21-18-22-11-12-10-14(13-6-2-3-7-15(13)19)17(25)24(16(12)23-18)9-5-4-8-20/h2-3,6-7,10-11H,4-5,8-9,20H2,1H3,(H,21,22,23) | Definition date: | 2022-11-14 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one |
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| DJ5 | Name: | N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-beta-alaninamide | Formula: | C27 H52 N3 O8 P | SMILES: | O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CCCCCCC/C=CCCCCCC | InChi: | InChI=1S/C27H52N3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)28-20-21-29-24(32)18-19-30-26(34)25(33)27(2,3)22-38-39(35,36)37/h9-10,25,33H,4-8,11-22H2,1-3H3,(H,28,31)(H,29,32)(H,30,34)(H2,35,36,37)/b10-9-/t25-/m0/s1 | Definition date: | 2021-11-30 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
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| 90I | Name: | benzyl (S)-2-(((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)carbamoyl)pyrrolidine-1-carboxylate | Formula: | C29 H36 N4 O6 | SMILES: | O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4ccccc4 | InChi: | InChI=1S/C29H36N4O6/c34-25(28(37)31-15-13-20-8-3-1-4-9-20)23(18-22-14-16-30-26(22)35)32-27(36)24-12-7-17-33(24)29(38)39-19-21-10-5-2-6-11-21/h1-6,8-11,22-25,34H,7,12-19H2,(H,30,35)(H,31,37)(H,32,36)/t22-,23-,24-,25+/m0/s1 | Synonyms: | (phenylmethyl) (2S)-2-[[(2S)-3,4-bis(oxidanylidene)-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate | Definition date: | 2021-11-10 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (phenylmethyl) (2~{S})-2-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate |
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| 90X | Name: | (S)-1-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)pyrrolidine-2-carboxamide | Formula: | C29 H34 Cl2 N4 O6 | SMILES: | O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH]2CCCN2C(=O)COc3ccc(Cl)cc3Cl)C(=O)NCCc4ccccc4 | InChi: | InChI=1S/C29H34Cl2N4O6/c30-20-8-9-24(21(31)16-20)41-17-25(36)35-14-4-7-23(35)28(39)34-22(15-19-11-13-32-27(19)38)26(37)29(40)33-12-10-18-5-2-1-3-6-18/h1-3,5-6,8-9,16,19,22-23,26,37H,4,7,10-15,17H2,(H,32,38)(H,33,40)(H,34,39)/t19-,22-,23-,26+/m0/s1 | Synonyms: | (2S)-1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-N-[(2S)-3,4-bis(oxidanylidene)-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylamino)butan-2-yl]pyrrolidine-2-carboxamide | Definition date: | 2021-11-10 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (2~{S})-1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylamino)butan-2-yl]pyrrolidine-2-carboxamide |
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| 9IR | Name: | (4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene | Formula: | C10 H16 | SMILES: | CC1=CCC(CC1)C(C)=C | InChi: | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1 | Synonyms: | R-(+)-limonene | Definition date: | 2021-10-18 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene |
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| 9IU | Name: | (4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene | Formula: | C10 H16 | SMILES: | CC1=CCC(CC1)C(C)=C | InChi: | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1 | Synonyms: | S-(-)-limonene | Definition date: | 2021-10-18 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene |
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| 9IX | Name: | 2-methyl-5-(propan-2-yl)benzene-1,4-diol | Formula: | C10 H14 O2 | SMILES: | CC(C)c1cc(O)c(C)cc1O | InChi: | InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3 | Synonyms: | Thymoquinone | Definition date: | 2021-10-18 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 2-methyl-5-(propan-2-yl)benzene-1,4-diol |
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| 9J9 | Name: | (6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one | Formula: | C10 H14 O2 | SMILES: | O=C1C=C(C(C)C)C(O)=CC1C | InChi: | InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-7,12H,1-3H3 | Definition date: | 2021-10-18 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one |
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| 8IY | Name: | (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-2-hydroxy-1-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide | Formula: | C32 H37 F N4 O5 | SMILES: | CO[CH](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C(=O)C4CC4)NC(=O)[CH]5C[CH](F)CN5 | InChi: | InChI=1S/C32H37FN4O5/c1-42-29(19-38)22-8-4-20(5-9-22)2-3-21-6-10-23(11-7-21)30(39)35-17-27-15-26(18-37(27)32(41)24-12-13-24)36-31(40)28-14-25(33)16-34-28/h4-11,24-29,34,38H,12-19H2,1H3,(H,35,39)(H,36,40)/t25-,26+,27+,28-,29+/m0/s1 | Definition date: | 2021-10-22 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (2~{S},4~{S})-~{N}-[(3~{R},5~{R})-1-cyclopropylcarbonyl-5-[[[4-[2-[4-[(1~{S})-1-methoxy-2-oxidanyl-ethyl]phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide |
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| 8PN | Name: | (2S)-but-3-yn-2-amine | Formula: | C4 H7 N | SMILES: | C[CH](N)C#C | InChi: | InChI=1S/C4H7N/c1-3-4(2)5/h1,4H,5H2,2H3/t4-/m0/s1 | Synonyms: | 2-Aminobutin | Definition date: | 2021-10-28 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (2~{S})-but-3-yn-2-amine |
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| IIS | Name: | 4-iodanylpyridin-2-amine | Formula: | C5 H5 I N2 | SMILES: | Nc1cc(I)ccn1 | InChi: | InChI=1S/C5H5IN2/c6-4-1-2-8-5(7)3-4/h1-3H,(H2,7,8) | Definition date: | 2022-03-22 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 4-iodanylpyridin-2-amine |
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| IIV | Name: | (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide | Formula: | C9 H12 Br N3 O3 | SMILES: | CC(=O)N[CH](CC(N)=O)C(=O)NCC#CBr | InChi: | InChI=1S/C9H12BrN3O3/c1-6(14)13-7(5-8(11)15)9(16)12-4-2-3-10/h7H,4-5H2,1H3,(H2,11,15)(H,12,16)(H,13,14)/t7-/m0/s1 | Definition date: | 2022-03-22 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide |
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| IIY | Name: | (~{N}~{E})-2-acetamido-~{N}-prop-2-enylidene-ethanamide | Formula: | C7 H10 N2 O2 | SMILES: | CC(=O)NCC(=O)N=CC=C | InChi: | InChI=1S/C7H10N2O2/c1-3-4-8-7(11)5-9-6(2)10/h3-4H,1,5H2,2H3,(H,9,10)/b8-4+ | Definition date: | 2022-03-22 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (~{N}~{E})-2-acetamido-~{N}-prop-2-enylidene-ethanamide |
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| IJ3 | Name: | (2~{S})-2-acetamido-~{N}-(3-bromanylpropyl)-3-methyl-butanamide | Formula: | C10 H19 Br N2 O2 | SMILES: | CC(C)[CH](NC(C)=O)C(=O)NCCCBr | InChi: | InChI=1S/C10H19BrN2O2/c1-7(2)9(13-8(3)14)10(15)12-6-4-5-11/h7,9H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m0/s1 | Definition date: | 2022-03-22 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (2~{S})-2-acetamido-~{N}-(3-bromanylpropyl)-3-methyl-butanamide |
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