Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)CCC1CCCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12 |
InChI | InChI | 1.03 | InChI=1S/C18H19FN4O2/c19-12-4-5-13-14(8-12)22-17-16(13)18(21-10-20-17)23-7-1-2-11(9-23)3-6-15(24)25/h4-5,8,10-11H,1-3,6-7,9H2,(H,24,25)(H,20,21,22)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | GCGYUCGJMQIASH-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23 |
SMILES | CACTVS | 3.385 | OC(=O)CC[CH]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4)CCC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)CCC(=O)O |