Compound Name

SMILES String

COc1cc(ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)C=C)c2)n1)N1CCN(CCNC(=O)CC2[C@H]3CC4C[C@@H](C[C@@H]2C4)C3)CC1 |r,wU:46.50,40.43,44.46,THB:41:42:45:39.40.48,43:42:39:44.45.48,(-2,-2.7,;-2,-1.16,;-.67,-.39,;.67,-1.16,;2,-.39,;2,1.15,;.67,1.92,;-.67,1.15,;-2,1.92,;-3.33,1.15,;-3.33,-.39,;-4.67,-1.16,;-6,-.39,;-7.34,-1.15,;-6,1.15,;-7.34,1.92,;-8.67,1.15,;-10,1.92,;-10,3.46,;-11.34,4.23,;-12.67,3.46,;-12.67,1.92,;-14,1.15,;-15.34,1.92,;-15.34,3.46,;-16.67,1.15,;-18,1.92,;-11.34,1.15,;-4.67,1.93,;3.33,-1.16,;3.33,-2.7,;4.67,-3.47,;6,-2.7,;7.34,-3.47,;8.67,-2.7,;10,-3.47,;11.34,-2.7,;11.34,-1.16,;12.67,-3.47,;14,-2.7,;14,-1.16,;15.34,-.39,;16.67,-1.16,;18,-1.93,;18,-3.47,;16.67,-4.23,;15.34,-3.46,;16.67,-2.7,;16.23,-1.83,;6,-1.16,;4.67,-.39,)|

COc1cc(ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)C=C)c2)n1)N1CCN(CCCNC(=O)CC2[C@H]3C[C@@H]4C[C@H](C[C@@H]2C4)C3)CC1 |r,wD:41.54,45.53,47.49,43.46,THB:46:45:40.47.48:42,44:45:40:48.43.42,(2.67,-1.92,;2.67,-.38,;1.33,.39,;,-.38,;-1.33,.39,;-1.33,1.93,;,2.7,;1.33,1.93,;2.67,2.7,;4,1.93,;4,.39,;5.33,-.38,;6.67,.39,;8,-.38,;6.67,1.93,;8,2.7,;9.34,1.93,;10.67,2.7,;10.67,4.24,;12,5.01,;13.34,4.24,;13.34,2.7,;14.67,1.93,;16,2.7,;16,4.24,;17.34,1.93,;18.67,2.7,;12,1.93,;5.33,2.7,;-2.67,-.38,;-2.67,-1.92,;-4,-2.69,;-5.33,-1.92,;-6.67,-2.69,;-8,-1.92,;-9.34,-2.69,;-10.67,-1.92,;-12,-2.69,;-12,-4.23,;-13.34,-1.92,;-14.67,-2.69,;-14.67,-4.23,;-16.4,-3.74,;-18.67,-1.92,;-18.67,-3.46,;-17.34,-4.23,;-17.34,-2.69,;-16,-1.92,;-17.34,-1.15,;-16,-5.01,;-5.33,-.38,;-4,.39,)|

Clc1cnc(Nc2ccc(cc2)N2CCN(CCCNC(=O)CC3[C@H]4C[C@@H]5C[C@H](C[C@@H]3C5)C4)CC2)nc1NCc1cccc(NC(=O)C=C)c1 |r,wD:30.32,26.33,24.25,28.28,THB:25:26:23.24.32:29,27:26:23:32.28.29,(-8,-.38,;-6.67,.39,;-5.33,-.38,;-4,.39,;-4,1.93,;-2.67,2.7,;-1.33,1.93,;-1.33,.39,;,-.38,;1.33,.39,;1.33,1.93,;,2.7,;2.67,-.38,;2.67,-1.92,;4,-2.69,;5.33,-1.92,;6.67,-2.69,;8,-1.92,;9.34,-2.69,;10.67,-1.92,;12,-2.69,;12,-4.23,;13.34,-1.92,;14.67,-2.69,;16,-1.92,;17.34,-2.69,;17.34,-4.23,;18.67,-3.46,;18.67,-1.92,;16.4,-3.74,;14.67,-4.23,;16,-5.01,;17.34,-1.15,;5.33,-.38,;4,.39,;-5.33,2.7,;-6.67,1.93,;-8,2.7,;-9.34,1.93,;-10.67,2.7,;-10.67,4.24,;-12,5.01,;-13.34,4.24,;-13.34,2.7,;-14.67,1.93,;-16,2.7,;-16,4.24,;-17.34,1.93,;-18.67,2.7,;-12,1.93,)|

Clc1cnc(Nc2ccc(cc2)N2CCN(CCCCNC(=O)CC3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)CC2)nc1NCc1cccc(NC(=O)C=C)c1 |r,wU:25.36,29.35,31.31,27.28,THB:30:29:26:24.31.32,28:29:24:27.26.32,(-8.67,-1.15,;-7.34,-.38,;-6,-1.15,;-4.67,-.38,;-4.67,1.15,;-3.33,1.93,;-2,1.15,;-2,-.38,;-.67,-1.15,;.67,-.38,;.67,1.15,;-.67,1.93,;2,-1.15,;2,-2.69,;3.33,-3.47,;4.67,-2.69,;6,-3.47,;7.34,-2.7,;8.67,-3.47,;10,-2.7,;11.34,-3.47,;12.67,-2.7,;12.67,-1.16,;14,-3.47,;15.34,-2.7,;16.67,-3.47,;18,-4.23,;19.34,-3.47,;19.34,-1.93,;18,-1.16,;16.67,-.39,;15.34,-1.16,;17.56,-1.83,;18,-2.7,;4.67,-1.15,;3.33,-.38,;-6,1.93,;-7.34,1.15,;-8.67,1.93,;-10,1.15,;-11.34,1.93,;-11.34,3.47,;-12.67,4.23,;-14,3.47,;-14,1.93,;-15.34,1.15,;-16.67,1.93,;-16.67,3.47,;-18,1.15,;-19.34,1.93,;-12.67,1.15,)|

Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12