種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(cc1)C4=C(C#N)C(=O)NC=5c3c(c(c2cnnc2)ccc3)CCC4=5 |
InChI | InChI | 1.03 | InChI=1S/C24H16N4O3/c25-10-20-21(13-4-6-14(7-5-13)24(30)31)19-9-8-17-16(15-11-26-27-12-15)2-1-3-18(17)22(19)28-23(20)29/h1-7,11-12H,8-9H2,(H,26,27)(H,28,29)(H,30,31) |
InChIKey | InChI | 1.03 | STALUGJGAYBZIU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(cc1)C2=C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5 |
SMILES | CACTVS | 3.385 | OC(=O)c1ccc(cc1)C2=C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)c4ccc(cc4)C(=O)O)c5c[nH]nc5 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)c4ccc(cc4)C(=O)O)c5c[nH]nc5 |