SMIRKS
[H]C1:C(N([H])[C:28]([C@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:76])[N:3]([H:47])[H:48])[H:75])([H:73])[H:74])([H:71])[H:72])([H:69])[H:70])([N:9]([C:10](=[O:11])[C:12]([N:13]([C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[O:20][C:21]([C:22]2:[C:23]([H:49]):[C:24]([H:50]):[C:25]([H:51]):[C:26]([H:52]):[C:27]:2[H:53])([H:54])[H:55])[H:56])([H:57])[H:58])[H:59])([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:46][H:77]>>[N:1](=[C:2]([N:3]([H:47])[H:48])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C:12]([N:13]([C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[O:20][C:21]([C:22]1:[C:23]([H:49]):[C:24]([H:50]):[C:25]([H:51]):[C:26]([H:52]):[C:27]:1[H:53])([H:54])[H:55])[H:56])([H:57])[H:58])[H:59])([H:60])[H:61])[H:62])([C:28](=[O:29])[O:46][H:77])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:75])[H:76]
Derived Operators
EVODEX.1-F478 - Elemental Balance
| O | -2 |
| C | -10 |
| N | -1 |
| F | -3 |
| H | -6 |
EVODEX.1-M457 - Mass Difference
-229.03507999999997
EVODEX.1-E1292 - 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].[#8:49](-[H:84])-[H]>>[#6:28](-[#6@@:23])(=[#8:29])-[#8:49]-[H:84]
EVODEX.1-C901 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:31]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:2:[#6]:1-[H].[H]-[#8:49]>>[#6:31]-[#8:49]
EVODEX.1-N1135 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:31](-[#6@@:26])=[#8:32]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:2:[#6]:1-[H].[H]-[#8:49]-[H:88]>>[#6:31](-[#6@@:26])(=[#8:32])-[#8:49]-[H:88]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R5903
[N:1](=[C:2]([N:3]([H:47])[H:48])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C:12]([N:13]([C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[O:20][C:21]([C:22]1:[C:23]([H:49]):[C:24]([H:50]):[C:25]([H:51]):[C:26]([H:52]):[C:27]:1[H:53])([H:54])[H:55])[H:56])([H:57])[H:58])[H:59])([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])[H:70])([H:71])[H:72])([H:73])[H:74])[H:75])[H:76].[H][O:46][H:77]>>[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].[N:1](=[C:2]([N:3]([H:47])[H:48])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C:12]([N:13]([C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[O:20][C:21]([C:22]1:[C:23]([H:49]):[C:24]([H:50]):[C:25]([H:51]):[C:26]([H:52]):[C:27]:1[H:53])([H:54])[H:55])[H:56])([H:57])[H:58])[H:59])([H:60])[H:61])[H:62])([C:28](=[O:29])[O:46][H:77])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:75])[H:76]