Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S1(=O)CCC1CNc1ncnc2[NH]c3cc(F)ccc3c12 |
InChI | InChI | 1.03 | InChI=1S/C14H13FN4O2S/c15-8-1-2-10-11(5-8)19-14-12(10)13(17-7-18-14)16-6-9-3-4-22(9,20)21/h1-2,5,7,9H,3-4,6H2,(H2,16,17,18,19)/t9-/m1/s1 |
InChIKey | InChI | 1.03 | QYGCDFUDMPADLQ-SECBINFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc2c([nH]c3ncnc(NC[C@H]4CC[S]4(=O)=O)c23)c1 |
SMILES | CACTVS | 3.385 | Fc1ccc2c([nH]c3ncnc(NC[CH]4CC[S]4(=O)=O)c23)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)NC[C@H]4CCS4(=O)=O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)NCC4CCS4(=O)=O |