 | | 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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 | | 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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 | | 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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 | | V0U | | Name: | (2~{S},5~{S},8~{S})-14-methoxy-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: | C26 H29 N3 O3 | | SMILES: | COc1ccc2c([nH]c3[CH](CC(C)C)N4[CH](Cc23)C(=O)N[CH](Cc5ccccc5)C4=O)c1 | | InChi: | InChI=1S/C26H29N3O3/c1-15(2)11-22-24-19(18-10-9-17(32-3)13-20(18)27-24)14-23-25(30)28-21(26(31)29(22)23)12-16-7-5-4-6-8-16/h4-10,13,15,21-23,27H,11-12,14H2,1-3H3,(H,28,30) | | Definition date: | 2023-09-07 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | (2~{S},5~{S},8~{S})-14-methoxy-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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 | | JW0 | | Name: | (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-12-oxidanyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid | | Formula: | C24 H41 O7 P | | SMILES: | C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3C[CH](O)[C]12C)O[P](O)(O)=O | | InChi: | InChI=1S/C24H41O7P/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H2,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 | | Definition date: | 2023-08-10 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-12-oxidanyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
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 | | X5I | | Name: | (6M)-4-{[(2R)-azepan-2-yl]methyl}-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one | | Formula: | C21 H23 N5 O2 | | SMILES: | O=C1COc2ccc(nc2N1CC1CCCCCN1)c1cnc2ccccn21 | | InChi: | InChI=1S/C21H23N5O2/c27-20-14-28-18-9-8-16(17-12-23-19-7-3-5-11-25(17)19)24-21(18)26(20)13-15-6-2-1-4-10-22-15/h3,5,7-9,11-12,15,22H,1-2,4,6,10,13-14H2/t15-/m1/s1 | | Definition date: | 2023-10-23 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | (6M)-4-{[(2R)-azepan-2-yl]methyl}-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one |
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 | | X9E | | Name: | (4R,5S)-3-((2R,3S,4S,E)-2,6-diethyl-9-((2R,3R)-2-ethyl-3-methyloxiran-2-yl)-3-hydroxy-4-methylnon-6-enoyl)-4-methyl-5-phenyloxazolidin-2-one | | Formula: | C29 H43 N O5 | | SMILES: | CCC(C(O)C(C)CC(CC)=CCC[C]1(CC)O[CH]1C)C(=O)N2C(C)C(OC2=O)c3ccccc3 | | InChi: | InChI=1S/C29H43NO5/c1-7-22(14-13-17-29(9-3)21(6)35-29)18-19(4)25(31)24(8-2)27(32)30-20(5)26(34-28(30)33)23-15-11-10-12-16-23/h10-12,14-16,19-21,24-26,31H,7-9,13,17-18H2,1-6H3/b22-14-/t19?,20?,21-,24?,25?,26?,29-/m1/s1 | | Definition date: | 2023-10-25 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | 3-[(~{Z})-2,6-diethyl-9-[(2~{R},3~{R})-2-ethyl-3-methyl-oxiran-2-yl]-4-methyl-3-oxidanyl-non-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one |
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 | | XE9 | | Name: | [3-(3-chloranyl-2-piperazin-1-yl-quinolin-6-yl)phenyl]methanamine | | Formula: | C20 H21 Cl N4 | | SMILES: | NCc1cccc(c1)c2ccc3nc(N4CCNCC4)c(Cl)cc3c2 | | InChi: | InChI=1S/C20H21ClN4/c21-18-12-17-11-16(15-3-1-2-14(10-15)13-22)4-5-19(17)24-20(18)25-8-6-23-7-9-25/h1-5,10-12,23H,6-9,13,22H2 | | Definition date: | 2023-10-31 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | [3-(3-chloranyl-2-piperazin-1-yl-quinolin-6-yl)phenyl]methanamine |
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 | | XFB | | Name: | SKI-O-592 | | Formula: | C25 H27 N7 O3 | | SMILES: | Cn1cc(C(=O)C2CC2)c3cc(Nc4nccc(n4)n5cc(CN6C[CH](O)CO6)c(C)n5)ccc13 | | InChi: | InChI=1S/C25H27N7O3/c1-15-17(10-31-12-19(33)14-35-31)11-32(29-15)23-7-8-26-25(28-23)27-18-5-6-22-20(9-18)21(13-30(22)2)24(34)16-3-4-16/h5-9,11,13,16,19,33H,3-4,10,12,14H2,1-2H3,(H,26,27,28)/t19-/m0/s1 | | Synonyms: | cyclopropyl-[1-methyl-5-[[4-[3-methyl-4-[[(4S)-4-oxidanyl-1,2-oxazolidin-2-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]methanone | | Definition date: | 2023-11-01 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | cyclopropyl-[1-methyl-5-[[4-[3-methyl-4-[[(4~{S})-4-oxidanyl-1,2-oxazolidin-2-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]methanone |
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 | | XI6 | | Name: | DZNep | | Formula: | C12 H14 N4 O3 | | SMILES: | Nc1nccc2n(cnc12)[CH]3C=C(CO)[CH](O)[CH]3O | | InChi: | InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10-,11+/m1/s1 | | Synonyms: | (1~{S},2~{R},5~{R})-5-(4-azanylimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol | | Definition date: | 2023-11-06 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | (1~{S},2~{R},5~{R})-5-(4-azanylimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol |
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 | | XQT | | Name: | VU0424465 | | Formula: | C19 H19 F N2 O2 | | SMILES: | C[CH](NC(=O)c1ccc(cn1)C#Cc2cccc(F)c2)C(C)(C)O | | InChi: | InChI=1S/C19H19FN2O2/c1-13(19(2,3)24)22-18(23)17-10-9-15(12-21-17)8-7-14-5-4-6-16(20)11-14/h4-6,9-13,24H,1-3H3,(H,22,23)/t13-/m1/s1 | | Synonyms: | 5-[2-(3-fluorophenyl)ethynyl]-~{N}-[(2~{R})-3-methyl-3-oxidanyl-butan-2-yl]pyridine-2-carboxamide | | Definition date: | 2023-11-08 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | 5-[2-(3-fluorophenyl)ethynyl]-~{N}-[(2~{R})-3-methyl-3-oxidanyl-butan-2-yl]pyridine-2-carboxamide |
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 | | XQX | | Name: | cyclopropyl(4-{(8R)-6-[4-(piperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl}piperazin-1-yl)methanone | | Formula: | C25 H30 N6 O | | SMILES: | O=C(C1CC1)N1CCN(CC1)c1ccnn2cc(cc12)c1ccc(cc1)N1CCNCC1 | | InChi: | InChI=1S/C25H30N6O/c32-25(20-1-2-20)30-15-13-29(14-16-30)23-7-8-27-31-18-21(17-24(23)31)19-3-5-22(6-4-19)28-11-9-26-10-12-28/h3-8,17-18,20,26H,1-2,9-16H2 | | Definition date: | 2023-11-08 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | cyclopropyl(4-{(8R)-6-[4-(piperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl}piperazin-1-yl)methanone |
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 | | 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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 | | COD | | Name: | DEPHOSPHO COENZYME A | | Formula: | C21 H35 N7 O13 P2 S | | SMILES: | O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1 | | Definition date: | 1999-07-29 | | Last modified: | 2024-10-29 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name) |
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 | | Y78 | | Name: | 6-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1,2,4-triazin-5-amine | | Formula: | C17 H18 N4 O | | SMILES: | Cc1oc(CNc2nc(nnc2C)c3ccc(C)cc3)cc1 | | InChi: | InChI=1S/C17H18N4O/c1-11-4-7-14(8-5-11)17-19-16(13(3)20-21-17)18-10-15-9-6-12(2)22-15/h4-9H,10H2,1-3H3,(H,18,19,21) | | Definition date: | 2023-11-23 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | 6-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1,2,4-triazin-5-amine |
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 | | Y7B | | Name: | 2-ethanoyl-~{N}-(4-morpholin-4-ylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide | | Formula: | C24 H26 N4 O3 | | SMILES: | CC(=O)N1CCc2[nH]c3ccc(cc3c2C1)C(=O)Nc4ccc(cc4)N5CCOCC5 | | InChi: | InChI=1S/C24H26N4O3/c1-16(29)28-9-8-23-21(15-28)20-14-17(2-7-22(20)26-23)24(30)25-18-3-5-19(6-4-18)27-10-12-31-13-11-27/h2-7,14,26H,8-13,15H2,1H3,(H,25,30) | | Definition date: | 2023-11-23 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | 2-ethanoyl-~{N}-(4-morpholin-4-ylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide |
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