Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)CC3(OCCc2c3nc1c(Cl)ccc(Cl)c12)CCC |
InChI | InChI | 1.03 | InChI=1S/C16H17Cl2NO3/c1-2-6-16(8-12(20)21)15-9(5-7-22-16)13-10(17)3-4-11(18)14(13)19-15/h3-4,19H,2,5-8H2,1H3,(H,20,21)/t16-/m1/s1 |
InChIKey | InChI | 1.03 | DKHFCUNJXIAWGU-MRXNPFEDSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCC[C@]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23 |
SMILES | CACTVS | 3.370 | CCC[C]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC[C@]1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CCCC1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(=O)O |