種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(c1ccnc2c1ccn2)NC7c3ccccc3c6c(c4nc5ccncc5n4)cccc67 |
SMILES_CANONICAL | CACTVS | 3.370 | O=C(N[C@@H]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccnc7[nH]ccc67 |
SMILES | CACTVS | 3.370 | O=C(N[CH]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccnc7[nH]ccc67 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccnc5c4cc[nH]5)c6[nH]c7cnccc7n6 |
SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc2c(c1)-c3c(cccc3C2NC(=O)c4ccnc5c4cc[nH]5)c6[nH]c7cnccc7n6 |
InChI | InChI | 1.03 | InChI=1S/C27H18N6O/c34-27(18-9-13-30-25-17(18)8-12-29-25)33-24-16-5-2-1-4-15(16)23-19(24)6-3-7-20(23)26-31-21-10-11-28-14-22(21)32-26/h1-14,24H,(H,29,30)(H,31,32)(H,33,34)/t24-/m1/s1 |
InChIKey | InChI | 1.03 | UIRMQSUQFQMQHL-XMMPIXPASA-N |