種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1c(ncnc1N)N1CCC(C1)Oc1ccncc1 |
InChI | InChI | 1.06 | InChI=1S/C13H14ClN5O/c14-11-12(15)17-8-18-13(11)19-6-3-10(7-19)20-9-1-4-16-5-2-9/h1-2,4-5,8,10H,3,6-7H2,(H2,15,17,18)/t10-/m1/s1 |
InChIKey | InChI | 1.06 | SILGAHKEYSAGRL-SNVBAGLBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc(N2CC[C@H](C2)Oc3ccncc3)c1Cl |
SMILES | CACTVS | 3.385 | Nc1ncnc(N2CC[CH](C2)Oc3ccncc3)c1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnccc1O[C@@H]2CCN(C2)c3c(c(ncn3)N)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cnccc1OC2CCN(C2)c3c(c(ncn3)N)Cl |