種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(COc1ccc(cc1)CC=2C(NC(=O)S=2)=O)NC(CCCCC3CCSS3)=O |
InChI | InChI | 1.03 | InChI=1S/C20H26N2O4S3/c23-18(4-2-1-3-16-9-12-27-29-16)21-10-11-26-15-7-5-14(6-8-15)13-17-19(24)22-20(25)28-17/h5-8,16,28H,1-4,9-13H2,(H,21,23)(H,22,24,25)/t16-/m1/s1 |
InChIKey | InChI | 1.03 | XXBJESQNBILSML-MRXNPFEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(CCCC[C@@H]1CCSS1)NCCOc2ccc(CC3=[SH]C(=O)NC3=O)cc2 |
SMILES | CACTVS | 3.385 | O=C(CCCC[CH]1CCSS1)NCCOc2ccc(CC3=[SH]C(=O)NC3=O)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CC2=SC(=O)NC2=O)OCCNC(=O)CCCCC3CCSS3 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CC2=SC(=O)NC2=O)OCCNC(=O)CCCCC3CCSS3 |