| Properties | Image |
|---|
| MNX_ID | MNXM1130121 |
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| reference | keggD:D11725 |
| formula | C22H22N6O3 |
| global charge | 0 |
| mol weight | 418.457 |
| InChIKey | KEIPNCCJPRMIAX-HNNXBMFYSA-N |
| InChI | InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 |
| SMILES | C=CC(=O)N1CC[C@H](N2N=C(C#CC3=CC(OC)=CC(OC)=C3)C3=C2N=CN=C3N)C1 |
MNX internals
| InChI (mnx) | InChI=1/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]=[CH:4][C:19]([N:27]1[CH2:8][CH2:7][C@H:15]([N:28]2[C:22]3=[N:25][CH:13]=[N:24][C:21]([NH2:23])=[C:20]3[C:18]([C:6]#[C:5][C:14]3=[CH:9][C:16]([O:30][CH3:2])=[CH:11][C:17]([O:31][CH3:3])=[CH:10]3)=[N:26]2)[CH2:12]1)=[O:29] |
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