| Properties | Image |
|---|
| MNX_ID | MNXM160905 |
 |
| reference | keggD:D08497 |
| formula | C30H30ClN3O4 |
| global charge | 0 |
| mol weight | 532.04 |
| InChIKey | JYBLCDXVHQWMSU-WLHGVMLRSA-N |
| InChI | InChI=1S/C26H26ClN3.C4H4O4/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25;5-3(6)1-2-4(7)8/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
| SMILES | CC1=CN=CC(CN2CCC(=C3C4=C(C=C(Cl)C=C4)CCC4=C3N=CC=C4)CC2)=C1.O=C(O)/C=C/C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C26H26ClN3.C4H4O4/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25;5-3(6)1-2-4(7)8/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
 |
| SMILES (mnx) | [CH3:1][C:18]1=[CH:13][C:19]([CH2:17][N:30]2[CH2:11][CH2:8][C:20](=[C:25]3[C:24]4=[CH:7][CH:6]=[C:23]([Cl:27])[CH:14]=[C:22]4[CH2:5][CH2:4][C:21]4=[C:26]3[N:29]=[CH:10][CH:2]=[CH:3]4)[CH2:9][CH2:12]2)=[CH:16][N:28]=[CH:15]1.[CH:31](=[CH:32]/[C:34](=[O:37])[OH:38])\[C:33](=[O:35])[OH:36] |
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