種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N3(c2oc1c(cc(cc1)Cl)n2)CC(C(CC)C)N(CCC3)C(=O)c4c(ccc(c4)C)n5nccn5 |
InChI | InChI | 1.03 | InChI=1S/C26H29ClN6O2/c1-4-18(3)23-16-31(26-30-21-15-19(27)7-9-24(21)35-26)12-5-13-32(23)25(34)20-14-17(2)6-8-22(20)33-28-10-11-29-33/h6-11,14-15,18,23H,4-5,12-13,16H2,1-3H3/t18-,23+/m0/s1 |
InChIKey | InChI | 1.03 | CRLKYMWQHWKXAE-FDDCHVKYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4 |
SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1CN(CCCN1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4)Cl |