種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C2N(c1nc(nc(c1C=C2c3nncc3)C)N)C4CCC(OC)CC4 |
SMILES_CANONICAL | CACTVS | 3.370 | CO[C@@H]1CC[C@H](CC1)N2C(=O)C(=Cc3c(C)nc(N)nc23)c4cc[nH]n4 |
SMILES | CACTVS | 3.370 | CO[CH]1CC[CH](CC1)N2C(=O)C(=Cc3c(C)nc(N)nc23)c4cc[nH]n4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc[nH]n3)C4CCC(CC4)OC |
SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc[nH]n3)C4CCC(CC4)OC |
InChI | InChI | 1.03 | InChI=1S/C18H22N6O2/c1-10-13-9-14(15-7-8-20-23-15)17(25)24(16(13)22-18(19)21-10)11-3-5-12(26-2)6-4-11/h7-9,11-12H,3-6H2,1-2H3,(H,20,23)(H2,19,21,22)/t11-,12- |
InChIKey | InChI | 1.03 | UDXSDTPXGCELRI-HAQNSBGRSA-N |