Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | NCCN1CCC(C1)n1cnc(c2ccc(I)cc2)c1c1ccnc(Oc2cc(C)cc(C)c2)n1 |
InChI | InChI | 1.03 | InChI=1S/C27H29IN6O/c1-18-13-19(2)15-23(14-18)35-27-30-10-7-24(32-27)26-25(20-3-5-21(28)6-4-20)31-17-34(26)22-8-11-33(16-22)12-9-29/h3-7,10,13-15,17,22H,8-9,11-12,16,29H2,1-2H3/t22-/m1/s1 |
InChIKey | InChI | 1.03 | FUMVZWZADKRAGU-JOCHJYFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[C@@H]5CCN(CCN)C5)c1 |
SMILES | CACTVS | 3.385 | Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[CH]5CCN(CCN)C5)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3[C@@H]4CCN(C4)CCN)c5ccc(cc5)I)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3C4CCN(C4)CCN)c5ccc(cc5)I)C |