SMIRKS
[H]C1:C(N([H])[C:24]([C@@:16]([N:15]([C:13]([C@@:5]([N:4]([C:2]([C:1]([H:69])([H:70])[H:71])=[O:3])[H:68])([C:6]([C:7]2:[C:8]([H:43]):[C:9]([H:44]):[C:10]([H:45]):[C:11]([H:46]):[C:12]:2[H:47])([H:48])[H:49])[H:67])=[O:14])[H:66])([C:17]([C:18]([C:19]([N:20]([C:21](=[N:22][H:50])[N:23]([H:51])[H:52])[H:53])([H:54])[H:55])([H:56])[H:57])([H:58])[H:59])[H:65])=[O:25]):C([H]):C2:O:C(=O):C([H]):C(C(F)(F)F):C:2:C:1[H]>>[H]O[C:24]([C@@:16]([N:15]([C:13]([C@@:5]([N:4]([C:2]([C:1]([H:69])([H:70])[H:71])=[O:3])[H:68])([C:6]([C:7]1:[C:8]([H:43]):[C:9]([H:44]):[C:10]([H:45]):[C:11]([H:46]):[C:12]:1[H:47])([H:48])[H:49])[H:67])=[O:14])[H:66])([C:17]([C:18]([C:19]([N:20]([C:21](=[N:22][H:50])[N:23]([H:51])[H:52])[H:53])([H:54])[H:55])([H:56])[H:57])([H:58])[H:59])[H:65])=[O:25]
Derived Operators
EVODEX.1-F479 - Elemental Balance
| O | -1 |
| C | -10 |
| N | -1 |
| F | -3 |
| H | -4 |
EVODEX.1-M458 - Mass Difference
-211.02452
EVODEX.1-E1293 - Reaction Operator E
[#6:28](-[#6@@:23])(=[#8:29])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H]>>[#6:28](-[#6@@:23])(=[#8:29])-[#8]-[H]
EVODEX.1-C652 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:37]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:37]
EVODEX.1-N807 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:37](-[#6@@:32])=[#8:38]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:37](-[#6@@:32])=[#8:38]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5958
[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([C:7]1:[C:8]([H:43]):[C:9]([H:44]):[C:10]([H:45]):[C:11]([H:46]):[C:12]:1[H:47])([H:48])[H:49])([C:13](=[O:14])[N:15]([C@@:16]([C:17]([C:18]([C:19]([N:20]([C:21](=[N:22][H:50])[N:23]([H:51])[H:52])[H:53])([H:54])[H:55])([H:56])[H:57])([H:58])[H:59])([C:24](=[O:25])[N:26]([C:27]1:[C:28]([H:60]):[C:29]([H:61]):[C:30]2:[C:31]([C:32]([F:33])([F:34])[F:35]):[C:36]([H:62]):[C:37](=[O:38]):[O:39]:[C:40]:2:[C:41]:1[H:63])[H:64])[H:65])[H:66])[H:67])[H:68])([H:69])([H:70])[H:71].[H][O:42][H:72]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([C:7]1:[C:8]([H:43]):[C:9]([H:44]):[C:10]([H:45]):[C:11]([H:46]):[C:12]:1[H:47])([H:48])[H:49])([C:13](=[O:14])[N:15]([C@@:16]([C:17]([C:18]([C:19]([N:20]([C:21](=[N:22][H:50])[N:23]([H:51])[H:52])[H:53])([H:54])[H:55])([H:56])[H:57])([H:58])[H:59])([C:24](=[O:25])[O:42][H:72])[H:65])[H:66])[H:67])[H:68])([H:69])([H:70])[H:71].[H][N:26]([C:27]1:[C:28]([H:60]):[C:29]([H:61]):[C:30]2:[C:31]([C:32]([F:33])([F:34])[F:35]):[C:36]([H:62]):[C:37](=[O:38]):[O:39]:[C:40]:2:[C:41]:1[H:63])[H:64]