種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C6Oc1c(cc(cc1C(NCc2cnccc2)=O)c5c4c(C(C=C(N3CCNCC3)O4)=O)sc5)OC6 |
InChI | InChI | 1.03 | InChI=1S/C26H24N4O5S/c31-20-12-22(30-6-4-27-5-7-30)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(32)29-14-16-2-1-3-28-13-16/h1-3,10-13,15,27H,4-9,14H2,(H,29,32) |
InChIKey | InChI | 1.03 | AECKABHTJWABMG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(NCc1cccnc1)c2cc(cc3OCCOc23)c4csc5C(=O)C=C(Oc45)N6CCNCC6 |
SMILES | CACTVS | 3.385 | O=C(NCc1cccnc1)c2cc(cc3OCCOc23)c4csc5C(=O)C=C(Oc45)N6CCNCC6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cnc1)CNC(=O)c2cc(cc3c2OCCO3)c4csc5c4OC(=CC5=O)N6CCNCC6 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cnc1)CNC(=O)c2cc(cc3c2OCCO3)c4csc5c4OC(=CC5=O)N6CCNCC6 |