SMIRKS
[H]C1:C([H]):C([H]):C2:C(OC([H])([H])[H]):C([H]):C(N([H])[C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:45])[N:16]([H:46])[H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]([C:23]([H:55])([H:56])[H:57])([C:24]([H:58])([H:59])[H:60])[H:61])([H:62])[H:63])([N:25]([C:26](=[O:27])[O:28][C:29]([C:30]3:[C:31]([H:64]):[C:32]([H:65]):[C:33]([H:66]):[C:34]([H:67]):[C:35]:3[H:68])([H:69])[H:70])[H:71])[H:72])[H:73])[H:74]):C([H]):C:2:C:1[H]>>[H]O[C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:45])[N:16]([H:46])[H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]([C:23]([H:55])([H:56])[H:57])([C:24]([H:58])([H:59])[H:60])[H:61])([H:62])[H:63])([N:25]([C:26](=[O:27])[O:28][C:29]([C:30]1:[C:31]([H:64]):[C:32]([H:65]):[C:33]([H:66]):[C:34]([H:67]):[C:35]:1[H:68])([H:69])[H:70])[H:71])[H:72])[H:73])[H:74]
Derived Operators
EVODEX.1-F485 - Elemental Balance
| C | -11 |
| N | -1 |
| H | -9 |
EVODEX.1-M462 - Mass Difference
-155.07357
EVODEX.1-E1301 - Reaction Operator E
[#6](-[#8]-[#6]1:[#6](-[H]):[#6](-[#7](-[#6:7](=[#8:8])-[#6@:9])-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])(-[H])-[H]>>[#6:7](=[#8:8])(-[#6@:9])-[#8]-[H]
EVODEX.1-C642 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#8]-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:7]):[#6](-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:7]
EVODEX.1-N797 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#8]-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:7](=[#8:8])-[#6@:9]):[#6](-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:7](=[#8:8])-[#6@:9]
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-R5983
[C:1]([O:2][C:3]1:[C:4]([H:44]):[C:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:45])[N:16]([H:46])[H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]([C:23]([H:55])([H:56])[H:57])([C:24]([H:58])([H:59])[H:60])[H:61])([H:62])[H:63])([N:25]([C:26](=[O:27])[O:28][C:29]([C:30]2:[C:31]([H:64]):[C:32]([H:65]):[C:33]([H:66]):[C:34]([H:67]):[C:35]:2[H:68])([H:69])[H:70])[H:71])[H:72])[H:73])[H:74])[H:75]):[C:36]([H:76]):[C:37]2:[C:38]([H:77]):[C:39]([H:78]):[C:40]([H:79]):[C:41]([H:80]):[C:42]:1:2)([H:81])([H:82])[H:83].[H][O:43][H:84]>>[C:7](=[O:8])([C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:45])[N:16]([H:46])[H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]([C:23]([H:55])([H:56])[H:57])([C:24]([H:58])([H:59])[H:60])[H:61])([H:62])[H:63])([N:25]([C:26](=[O:27])[O:28][C:29]([C:30]1:[C:31]([H:64]):[C:32]([H:65]):[C:33]([H:66]):[C:34]([H:67]):[C:35]:1[H:68])([H:69])[H:70])[H:71])[H:72])[H:73])[H:74])[O:43][H:84].[H][N:6]([C:5]1:[C:4]([H:44]):[C:3]([O:2][C:1]([H:81])([H:82])[H:83]):[C:42]2:[C:37](:[C:36]:1[H:76]):[C:38]([H:77]):[C:39]([H:78]):[C:40]([H:79]):[C:41]:2[H:80])[H:75]