Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(OCC)c3c2NC1=C(C(=O)CCC1)C(c2cn3)c6cc(Oc5nc4ccccc4n5)ccc6 |
InChI | InChI | 1.03 | InChI=1S/C27H24N4O4/c1-2-34-26(33)25-24-17(14-28-25)22(23-20(29-24)11-6-12-21(23)32)15-7-5-8-16(13-15)35-27-30-18-9-3-4-10-19(18)31-27/h3-5,7-10,13-14,22,28-29H,2,6,11-12H2,1H3,(H,30,31)/t22-/m0/s1 |
InChIKey | InChI | 1.03 | YXMQIWJYPNBZJS-QFIPXVFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)c1[nH]cc2[C@H](c3cccc(Oc4[nH]c5ccccc5n4)c3)C6=C(CCCC6=O)Nc12 |
SMILES | CACTVS | 3.385 | CCOC(=O)c1[nH]cc2[CH](c3cccc(Oc4[nH]c5ccccc5n4)c3)C6=C(CCCC6=O)Nc12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOC(=O)c1c2c(c[nH]1)[C@@H](C3=C(N2)CCCC3=O)c4cccc(c4)Oc5[nH]c6ccccc6n5 |
SMILES | OpenEye OEToolkits | 1.7.6 | CCOC(=O)c1c2c(c[nH]1)C(C3=C(N2)CCCC3=O)c4cccc(c4)Oc5[nH]c6ccccc6n5 |