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:48])[N:16]([H:49])[H:50])[H:51])([H:52])[H:53])([H:54])[H:55])([H:56])[H:57])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]([C:23]([N:24]([C:25](=[N:26][H:58])[N:27]([H:59])[H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([N:28]([C:29](=[O:30])[O:31][C:32]([C:33]3:[C:34]([H:68]):[C:35]([H:69]):[C:36]([H:70]):[C:37]([H:71]):[C:38]:3[H:72])([H:73])[H:74])[H:75])[H:76])[H:77])[H:78]):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:48])[N:16]([H:49])[H:50])[H:51])([H:52])[H:53])([H:54])[H:55])([H:56])[H:57])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]([C:23]([N:24]([C:25](=[N:26][H:58])[N:27]([H:59])[H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([N:28]([C:29](=[O:30])[O:31][C:32]([C:33]1:[C:34]([H:68]):[C:35]([H:69]):[C:36]([H:70]):[C:37]([H:71]):[C:38]:1[H:72])([H:73])[H:74])[H:75])[H:76])[H:77])[H:78]
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-R5988
[C:1]([O:2][C:3]1:[C:4]([H:47]):[C:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:48])[N:16]([H:49])[H:50])[H:51])([H:52])[H:53])([H:54])[H:55])([H:56])[H:57])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]([C:23]([N:24]([C:25](=[N:26][H:58])[N:27]([H:59])[H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([N:28]([C:29](=[O:30])[O:31][C:32]([C:33]2:[C:34]([H:68]):[C:35]([H:69]):[C:36]([H:70]):[C:37]([H:71]):[C:38]:2[H:72])([H:73])[H:74])[H:75])[H:76])[H:77])[H:78])[H:79]):[C:39]([H:80]):[C:40]2:[C:41]([H:81]):[C:42]([H:82]):[C:43]([H:83]):[C:44]([H:84]):[C:45]:1:2)([H:85])([H:86])[H:87].[H][O:46][H:88]>>[C:7](=[O:8])([C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:48])[N:16]([H:49])[H:50])[H:51])([H:52])[H:53])([H:54])[H:55])([H:56])[H:57])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]([C:23]([N:24]([C:25](=[N:26][H:58])[N:27]([H:59])[H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([N:28]([C:29](=[O:30])[O:31][C:32]([C:33]1:[C:34]([H:68]):[C:35]([H:69]):[C:36]([H:70]):[C:37]([H:71]):[C:38]:1[H:72])([H:73])[H:74])[H:75])[H:76])[H:77])[H:78])[O:46][H:88].[H][N:6]([C:5]1:[C:4]([H:47]):[C:3]([O:2][C:1]([H:85])([H:86])[H:87]):[C:45]2:[C:40](:[C:39]:1[H:80]):[C:41]([H:81]):[C:42]([H:82]):[C:43]([H:83]):[C:44]:2[H:84])[H:79]