| Properties | Image |
|---|
| MNX_ID | MNXM128918 |
 |
| reference | chebi:52134 |
| formula | C19H18N3NaO5S |
| global charge | 0 |
| mol weight | 423.426 |
| InChIKey | VDUVBBMAXXHEQP-SLINCCQESA-M |
| InChI | InChI=1S/C19H19N3O5S.Na/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);/q;+1/p-1/t13-,14+,17-;/m1./s1 |
| SMILES | CC1=C(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])C(C2=CC=CC=C2)=NO1.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C19H19N3O5S.Na/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);/q;+1/t13-,14+,17-;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][C:9]1=[C:11]([C:15](=[N:20][C@@H:13]2[C:16](=[O:24])[N:22]3[C@@H:14]([C:18](=[O:25])[OH:26])[C:19]([CH3:2])([CH3:3])[S:28][C@H:17]23)[OH:23])[C:12]([C:10]2=[CH:7][CH:5]=[CH:4][CH:6]=[CH:8]2)=[N:21][O:27]1.[Na+:29] |
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