Simnotrelvir -molcms-07282611092D 36 38 0 0 1 0 0 0 0 0999 V2000 1.6555 2.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 2.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9563 2.0339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 0.5476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 1.7065 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 0.7555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 3.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 3.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 4.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 3.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 2.0779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3781 3.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 4.0669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 2.2589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2052 3.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1563 3.5679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7440 2.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1563 1.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 3.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 9 14 2 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 6 19 2 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 4 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 2 26 1 0 0 0 0 27 26 1 6 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 27 30 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 31 1 0 0 0 0 32 36 2 0 0 0 0 M END > Simnotrelvir > 2920904-06-7 > C22 H30 F3 N5 O4 S2 > > 549.63 > 838.0��65.0 ��C > > > O=C([C@H](C1)N(C([C@@H](NC(C(F)(F)F)=O)C(C)(C)C)=O)CC21SCCS2)N[C@H](C#N)C[C@H]3C(NCC3)=O $$$$