種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C18H26N6O2/c1-9(2)10(3)24-8-11(15-14(17(24)25)16(19)21-20-15)12-7-13(18(4,5)26)23(6)22-12/h7-10,26H,1-6H3,(H3,19,20,21)/t10-/m0/s1 |
InChIKey | InChI | 1.03 | MUDVASGRHKWSTJ-JTQLQIEISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](C)N1C=C(c2cc(n(C)n2)C(C)(C)O)c3[nH]nc(N)c3C1=O |
SMILES | CACTVS | 3.385 | CC(C)[CH](C)N1C=C(c2cc(n(C)n2)C(C)(C)O)c3[nH]nc(N)c3C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@@H](C(C)C)N1C=C(c2c(c(n[nH]2)N)C1=O)c3cc(n(n3)C)C(C)(C)O |
SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)C(C)N1C=C(c2c(c(n[nH]2)N)C1=O)c3cc(n(n3)C)C(C)(C)O |