種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1cnc(cc1)NC5=C(C(n3c(c(c(c2ccccc2)n3)C4=CCCCC4)N5)=O)c6ccc(cc6)OC |
InChI | InChI | 1.03 | InChI=1S/C30H27N5O2/c1-37-23-17-15-21(16-18-23)26-28(32-24-14-8-9-19-31-24)33-29-25(20-10-4-2-5-11-20)27(34-35(29)30(26)36)22-12-6-3-7-13-22/h3,6-10,12-19,33H,2,4-5,11H2,1H3,(H,31,32) |
InChIKey | InChI | 1.03 | HSVRUECLQUGTDS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)C2=C(Nc3ccccn3)Nc4n(nc(c5ccccc5)c4C6=CCCCC6)C2=O |
SMILES | CACTVS | 3.385 | COc1ccc(cc1)C2=C(Nc3ccccn3)Nc4n(nc(c5ccccc5)c4C6=CCCCC6)C2=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)C2=C(Nc3c(c(nn3C2=O)c4ccccc4)C5=CCCCC5)Nc6ccccn6 |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)C2=C(Nc3c(c(nn3C2=O)c4ccccc4)C5=CCCCC5)Nc6ccccn6 |