種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(c2c1cccnc1ccc2)NC=6C5=CC=CC(c4nc3ccncc3n4)C5=C7C=CC=CC=67 |
SMILES_CANONICAL | CACTVS | 3.370 | O=C(NC1=C2C=CC=CC2=C3[C@@H](C=CC=C13)c4[nH]c5cnccc5n4)c6cccc7ncccc67 |
SMILES | CACTVS | 3.370 | O=C(NC1=C2C=CC=CC2=C3[CH](C=CC=C13)c4[nH]c5cnccc5n4)c6cccc7ncccc67 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1cc(c2cccnc2c1)C(=O)NC3=C4C=CC=CC4=C5C3=CC=CC5c6[nH]c7cnccc7n6 |
SMILES | OpenEye OEToolkits | 1.7.2 | c1cc(c2cccnc2c1)C(=O)NC3=C4C=CC=CC4=C5C3=CC=CC5c6[nH]c7cnccc7n6 |
InChI | InChI | 1.03 | InChI=1S/C29H19N5O/c35-29(20-8-4-12-23-17(20)11-5-14-31-23)34-27-19-7-2-1-6-18(19)26-21(27)9-3-10-22(26)28-32-24-13-15-30-16-25(24)33-28/h1-16,22H,(H,32,33)(H,34,35)/t22-/m1/s1 |
InChIKey | InChI | 1.03 | YDMHGGAKCRWQBD-JOCHJYFZSA-N |