種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c(ccc(c1)c2c(cnn2C)c3c4c(n(C)n3)ncnc4N5CCC(C5)N(C)C)CC |
InChI | InChI | 1.03 | InChI=1S/C24H30N8/c1-6-16-7-9-17(10-8-16)22-19(13-27-30(22)4)21-20-23(31(5)28-21)25-15-26-24(20)32-12-11-18(14-32)29(2)3/h7-10,13,15,18H,6,11-12,14H2,1-5H3/t18-/m1/s1 |
InChIKey | InChI | 1.03 | CRNMQZGODAGJNN-GOSISDBHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1ccc(cc1)c2n(C)ncc2c3nn(C)c4ncnc(N5CC[C@H](C5)N(C)C)c34 |
SMILES | CACTVS | 3.385 | CCc1ccc(cc1)c2n(C)ncc2c3nn(C)c4ncnc(N5CC[CH](C5)N(C)C)c34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCc1ccc(cc1)c2c(cnn2C)c3c4c(ncnc4N5CC[C@H](C5)N(C)C)n(n3)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CCc1ccc(cc1)c2c(cnn2C)c3c4c(ncnc4N5CCC(C5)N(C)C)n(n3)C |