Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(C6(c1c(Cl)cc(cc1)Cl)OCC(COc2ccc(cc2)N5CCN(c3ccc(cc3Br)N4C(N(N=C4)C(C)CC)=O)CC5)O6)n7cncn7 |
InChI | InChI | 1.03 | InChI=1S/C35H37BrCl2N8O4/c1-3-24(2)46-34(47)45(23-41-46)27-7-11-33(31(36)17-27)43-14-12-42(13-15-43)26-5-8-28(9-6-26)48-18-29-19-49-35(50-29,20-44-22-39-21-40-44)30-10-4-25(37)16-32(30)38/h4-11,16-17,21-24,29H,3,12-15,18-20H2,1-2H3/t24-,29-,35-/m0/s1 |
InChIKey | InChI | 1.03 | NLXNHAVZBIVNIU-DIDXUJGESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)N1N=CN(C1=O)c2ccc(N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c(Br)c2 |
SMILES | CACTVS | 3.385 | CC[CH](C)N1N=CN(C1=O)c2ccc(N3CCN(CC3)c4ccc(OC[CH]5CO[C](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c(Br)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)N1C(=O)N(C=N1)c2ccc(c(c2)Br)N3CCN(CC3)c4ccc(cc4)OC[C@H]5CO[C@](O5)(Cn6cncn6)c7ccc(cc7Cl)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)N1C(=O)N(C=N1)c2ccc(c(c2)Br)N3CCN(CC3)c4ccc(cc4)OCC5COC(O5)(Cn6cncn6)c7ccc(cc7Cl)Cl |