Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C22H22N2O3S/c1-13-8-9-14(17-7-5-4-6-16(13)17)10-15-11-19(25)24-18(22(26)27)12-28-21(24)20(15)23(2)3/h4-9,11,18H,10,12H2,1-3H3,(H,26,27)/p+1/t18-/m0/s1 |
InChIKey | InChI | 1.03 | JKRFTQGEDGJQEE-SFHVURJKSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O |
SMILES | CACTVS | 3.385 | C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(c2c1cccc2)CC3=CC(=O)N4[C@@H](CSC4=C3[NH+](C)C)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(c2c1cccc2)CC3=CC(=O)N4C(CSC4=C3[NH+](C)C)C(=O)O |