種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(N1CCC(=CC1)c3ccc(c2nn(C)cn2)cc3)CN4CC(CC4)(SC)C(=O)Nc5cc6c(cc5)nnc6c7cnc(cc7)OC(C)C |
InChI | InChI | 1.03 | InChI=1S/C37H41N9O3S/c1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42)/t37-/m0/s1 |
InChIKey | InChI | 1.03 | KPQQGHGDBBJGFA-QNGWXLTQSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CS[C@]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncn(C)n4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(OC(C)C)nc7)c6c5 |
SMILES | CACTVS | 3.385 | CS[C]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncn(C)n4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(OC(C)C)nc7)c6c5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)Oc1ccc(cn1)c2c3cc(ccc3[nH]n2)NC(=O)[C@@]4(CCN(C4)CC(=O)N5CCC(=CC5)c6ccc(cc6)c7ncn(n7)C)SC |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)Oc1ccc(cn1)c2c3cc(ccc3[nH]n2)NC(=O)C4(CCN(C4)CC(=O)N5CCC(=CC5)c6ccc(cc6)c7ncn(n7)C)SC |