種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3(C(N2CCOCC2Cc1c(cccc1)F)=O)cc(nn3)c4cc(ccn4)C |
InChI | InChI | 1.03 | InChI=1S/C21H21FN4O2/c1-14-6-7-23-18(10-14)19-12-20(25-24-19)21(27)26-8-9-28-13-16(26)11-15-4-2-3-5-17(15)22/h2-7,10,12,16H,8-9,11,13H2,1H3,(H,24,25)/t16-/m1/s1 |
InChIKey | InChI | 1.03 | GIGPNWNDFAGHSA-MRXNPFEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4ccccc4F |
SMILES | CACTVS | 3.385 | Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[CH]3Cc4ccccc4F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4ccccc4F |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOCC3Cc4ccccc4F |