種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc4ccc(N3c1c(cccc1)n2c(nnc2C(C3)C)C)cc4 |
InChI | InChI | 1.03 | InChI=1S/C18H17ClN4/c1-12-11-22(15-9-7-14(19)8-10-15)16-5-3-4-6-17(16)23-13(2)20-21-18(12)23/h3-10,12H,11H2,1-2H3/t12-/m1/s1 |
InChIKey | InChI | 1.03 | DGXRMQACSNETBM-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(c2ccc(Cl)cc2)c3ccccc3n4c(C)nnc14 |
SMILES | CACTVS | 3.385 | C[CH]1CN(c2ccc(Cl)cc2)c3ccccc3n4c(C)nnc14 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1nnc2n1-c3ccccc3N(C[C@H]2C)c4ccc(cc4)Cl |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1nnc2n1-c3ccccc3N(CC2C)c4ccc(cc4)Cl |