| Properties | Image |
|---|
| MNX_ID | MNXM162216 |
 |
| reference | chebi:53757 |
| formula | C22H31ClN4O7S2 |
| global charge | 0 |
| mol weight | 563.098 |
| InChIKey | WLQZEFFFIUHSJB-UHFFFAOYSA-N |
| InChI | InChI=1S/C21H21ClN4OS.CH4O3S.3H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);3*1H2 |
| SMILES | CS(=O)(=O)O.O.O.O.O=C1CC2=C(C=C(Cl)C(CCN3CCN(C4=NSC5=CC=CC=C54)CC3)=C2)N1 |
MNX internals
| InChI (mnx) | InChI=1/C21H21ClN4OS.CH4O3S.3H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);3*1H2 |
 |
| SMILES (mnx) | [CH3:29][S:33]([OH:30])(=[O:31])=[O:32].[CH:1]1=[CH:2][CH:4]=[C:19]2[C:16](=[CH:3]1)[C:21]([N:26]1[CH2:9][CH2:7][N:25]([CH2:6][CH2:5][C:14]3=[CH:11][C:15]4=[C:18]([CH:13]=[C:17]3[Cl:22])[N:23]=[C:20]([OH:27])[CH2:12]4)[CH2:8][CH2:10]1)=[N:24][S:28]2.[OH2:34].[OH2:35].[OH2:36] |
|