| Properties | Image |
|---|
| MNX_ID | MNXM1130182 |
 |
| reference | keggD:D11873 |
| formula | C36H40FN9O3 |
| global charge | 0 |
| mol weight | 665.774 |
| InChIKey | LCFFREMLXLZNHE-GBOLQPHISA-N |
| InChI | InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1 |
| SMILES | CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3F)C3=C(N)N=CN=C32)C1)N1CCN(C2COC2)CC1 |
MNX internals
| InChI (mnx) | InChI=1/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:36]([CH3:2])(/[CH:18]=[C:24](\[C:19]#[N:38])[C:35]([N:44]1[CH2:12][CH2:6][CH2:7][C@@H:25]([N:46]2[C:34]3=[N:41][CH:23]=[N:40][C:33]([NH2:39])=[C:31]3[C:32]([C:29]3=[C:30]([F:37])[CH:17]=[C:28]([O:49][C:27]4=[CH:8][CH:4]=[CH:3][CH:5]=[CH:9]4)[CH:10]=[CH:11]3)=[N:42]2)[CH2:20]1)=[O:47])[N:45]1[CH2:15][CH2:13][N:43]([CH:26]2[CH2:21][O:48][CH2:22]2)[CH2:14][CH2:16]1 |
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