種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2c1n(ncc1cnc2c3nc(C)cnc3)c5cccc(C4C(CCNC4)(F)F)n5 |
InChI | InChI | 1.03 | InChI=1S/C21H19F2N7/c1-13-8-25-12-18(28-13)17-7-19-14(9-26-17)10-27-30(19)20-4-2-3-16(29-20)15-11-24-6-5-21(15,22)23/h2-4,7-10,12,15,24H,5-6,11H2,1H3/t15-/m1/s1 |
InChIKey | InChI | 1.03 | OIZRMKSUYVZCDN-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cncc(n1)c2cc3n(ncc3cn2)c4cccc(n4)[C@H]5CNCCC5(F)F |
SMILES | CACTVS | 3.385 | Cc1cncc(n1)c2cc3n(ncc3cn2)c4cccc(n4)[CH]5CNCCC5(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cncc(n1)c2cc3c(cn2)cnn3c4cccc(n4)[C@H]5CNCCC5(F)F |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cncc(n1)c2cc3c(cn2)cnn3c4cccc(n4)C5CNCCC5(F)F |