種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c4(c1ccncc1)c3CN(C=2C=CNC(C=2)=O)CCc3nn4 |
InChI | InChI | 1.03 | InChI=1S/C16H15N5O/c22-15-9-12(3-7-18-15)21-8-4-14-13(10-21)16(20-19-14)11-1-5-17-6-2-11/h1-3,5-7,9H,4,8,10H2,(H,18,22)(H,19,20) |
InChIKey | InChI | 1.03 | ALNKCGBLFMOHAW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2 |
SMILES | CACTVS | 3.385 | O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O)NC=C4 |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O)NC=C4 |