種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C1NC(=Nc3c1cc2c(ncn2)c3CCc4ccc(cc4)C)N |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N)cc1 |
SMILES | CACTVS | 3.341 | Cc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3 |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3 |
InChI | InChI | 1.03 | InChI=1S/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24) |
InChIKey | InChI | 1.03 | SPVJRTJUEVXOMS-UHFFFAOYSA-N |