種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | FC(F)(c1ccc(cc1)CC(c2nc3ccccc3s2)(n5nnc4ccccc45)C\C=C\c6ccccc6)P(=O)(O)O |
SMILES_CANONICAL | CACTVS | 3.341 | O[P](O)(=O)C(F)(F)c1ccc(C[C@@](C\C=C\c2ccccc2)(n3nnc4ccccc34)c5sc6ccccc6n5)cc1 |
SMILES | CACTVS | 3.341 | O[P](O)(=O)C(F)(F)c1ccc(C[C](CC=Cc2ccccc2)(n3nnc4ccccc34)c5sc6ccccc6n5)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)\C=C\C[C@@](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(c3nc4ccccc4s3)n5c6ccccc6nn5 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C=CCC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(c3nc4ccccc4s3)n5c6ccccc6nn5 |
InChI | InChI | 1.03 | InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1 |
InChIKey | InChI | 1.03 | GBLDYRVJENYQNH-AGLOJYHOSA-N |