SMIRKS
[H]C1:C(N([H])[C:28]([C@@:23]([N:22]([C:20]([C@@:19]([N:18]([C:16]([C@@:10]([N:9]([C:7]([C@:5]([C:4]([C:2]([C:1]([H:85])([H:86])[H:87])([C:3]([H:50])([H:51])[H:52])[H:84])([H:82])[H:83])([N:6]([H:53])[H:54])[H:81])=[O:8])[H:80])([C:11]([C:12]([C:13](=[O:14])[O:15][H:55])([H:56])[H:57])([H:58])[H:59])[H:79])=[O:17])[H:78])([C:46]([C:47]([H:70])([H:71])[H:72])([C:48]([H:73])([H:74])[H:75])[H:76])[H:77])=[O:21])[H:69])([C:24]([C:25](=[O:26])[O:27][H:60])([H:61])[H:62])[H:68])=[O:29]):C([H]):C2:O:C(=O):C([H]):C(C(F)(F)F):C:2:C:1[H]>>[H]O[C:28]([C@@:23]([N:22]([C:20]([C@@:19]([N:18]([C:16]([C@@:10]([N:9]([C:7]([C@:5]([C:4]([C:2]([C:1]([H:85])([H:86])[H:87])([C:3]([H:50])([H:51])[H:52])[H:84])([H:82])[H:83])([N:6]([H:53])[H:54])[H:81])=[O:8])[H:80])([C:11]([C:12]([C:13](=[O:14])[O:15][H:55])([H:56])[H:57])([H:58])[H:59])[H:79])=[O:17])[H:78])([C:46]([C:47]([H:70])([H:71])[H:72])([C:48]([H:73])([H:74])[H:75])[H:76])[H:77])=[O:21])[H:69])([C:24]([C:25](=[O:26])[O:27][H:60])([H:61])[H:62])[H:68])=[O:29]
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-R5992
[C:1]([C:2]([C:3]([H:50])([H:51])[H:52])([C:4]([C@:5]([N:6]([H:53])[H:54])([C:7](=[O:8])[N:9]([C@@:10]([C:11]([C:12]([C:13](=[O:14])[O:15][H:55])([H:56])[H:57])([H:58])[H:59])([C:16](=[O:17])[N:18]([C@:19]([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25](=[O:26])[O:27][H:60])([H:61])[H:62])([C:28](=[O:29])[N:30]([C:31]1:[C:32]([H:63]):[C:33]([H:64]):[C:34]2:[C:35]([C:36]([F:37])([F:38])[F:39]):[C:40]([H:65]):[C:41](=[O:42]):[O:43]:[C:44]:2:[C:45]:1[H:66])[H:67])[H:68])[H:69])([C:46]([C:47]([H:70])([H:71])[H:72])([C:48]([H:73])([H:74])[H:75])[H:76])[H:77])[H:78])[H:79])[H:80])[H:81])([H:82])[H:83])[H:84])([H:85])([H:86])[H:87].[H][O:49][H:88]>>[C:1]([C:2]([C:3]([H:50])([H:51])[H:52])([C:4]([C@:5]([N:6]([H:53])[H:54])([C:7](=[O:8])[N:9]([C@@:10]([C:11]([C:12]([C:13](=[O:14])[O:15][H:55])([H:56])[H:57])([H:58])[H:59])([C:16](=[O:17])[N:18]([C@:19]([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25](=[O:26])[O:27][H:60])([H:61])[H:62])([C:28](=[O:29])[O:49][H:88])[H:68])[H:69])([C:46]([C:47]([H:70])([H:71])[H:72])([C:48]([H:73])([H:74])[H:75])[H:76])[H:77])[H:78])[H:79])[H:80])[H:81])([H:82])[H:83])[H:84])([H:85])([H:86])[H:87].[H][N:30]([C:31]1:[C:32]([H:63]):[C:33]([H:64]):[C:34]2:[C:35]([C:36]([F:37])([F:38])[F:39]):[C:40]([H:65]):[C:41](=[O:42]):[O:43]:[C:44]:2:[C:45]:1[H:66])[H:67]