種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(=O)(NO)c4ccc(C[n+]3c1ccccc1sc2cccnc23)cc4 |
InChI | InChI | 1.03 | InChI=1S/C19H15N3O2S/c23-19(21-24)14-9-7-13(8-10-14)12-22-15-4-1-2-5-16(15)25-17-6-3-11-20-18(17)22/h1-11,25H,12H2,(H-,21,23,24)/p+1 |
InChIKey | InChI | 1.03 | AIQWDXVAECMLSN-UHFFFAOYSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | ONC(=O)c1ccc(C[N+]2=C3C=CC=CC3=[SH]c4cccnc24)cc1 |
SMILES | CACTVS | 3.385 | ONC(=O)c1ccc(C[N+]2=C3C=CC=CC3=[SH]c4cccnc24)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4ccc(cc4)C(=O)NO |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4ccc(cc4)C(=O)NO |