Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(c1c(cccc1C)C)N(CCOCC)CC(O)CN5CCCC4(CCN(c3ncnc2c3cccc2)C4)C5 |
SMILES_CANONICAL | CACTVS | 3.370 | CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCN(C2)c3ncnc4ccccc34)C1)[S](=O)(=O)c5c(C)cccc5C |
SMILES | CACTVS | 3.370 | CCOCCN(C[CH](O)CN1CCC[C]2(CCN(C2)c3ncnc4ccccc34)C1)[S](=O)(=O)c5c(C)cccc5C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCOCCN(C[C@H](C[N@]1CCC[C@]2(C1)CC[N@@](C2)c3c4ccccc4ncn3)O)S(=O)(=O)c5c(cccc5C)C |
SMILES | OpenEye OEToolkits | 1.7.0 | CCOCCN(CC(CN1CCCC2(C1)CCN(C2)c3c4ccccc4ncn3)O)S(=O)(=O)c5c(cccc5C)C |
InChI | InChI | 1.03 | InChI=1S/C31H43N5O4S/c1-4-40-18-17-36(41(38,39)29-24(2)9-7-10-25(29)3)20-26(37)19-34-15-8-13-31(21-34)14-16-35(22-31)30-27-11-5-6-12-28(27)32-23-33-30/h5-7,9-12,23,26,37H,4,8,13-22H2,1-3H3/t26-,31+/m0/s1 |
InChIKey | InChI | 1.03 | ABPGHPHYGKUEIO-SUYBVONHSA-N |