SMIRKS
[H]C1:C([H]):C([H]):C2:C([H]):C(N([H])[C:35]([C@@:30]([N:29]([C:27]([C@@:22]([N:21]([C:19]([C@@:14]([N:13]([C:11]([C@@:6]([N:5]([C:3]([C:2]([N:1]([H:79])[H:80])([H:77])[H:78])=[O:4])[H:76])([C:7]([C:8](=[O:9])[O:10][H:49])([H:50])[H:51])[H:75])=[O:12])[H:74])([C:15]([C:16](=[O:17])[O:18][H:52])([H:53])[H:54])[H:73])=[O:20])[H:72])([C:23]([C:24](=[O:25])[O:26][H:55])([H:56])[H:57])[H:71])=[O:28])[H:70])([C:31]([C:32](=[O:33])[O:34][H:58])([H:59])[H:60])[H:69])=[O:36]):C([H]):C([H]):C:2:C:1[H].[H][O:48][H:81]>>[N:1]([C:2]([C:3](=[O:4])[N:5]([C@@:6]([C:7]([C:8](=[O:9])[O:10][H:49])([H:50])[H:51])([C:11](=[O:12])[N:13]([C@@:14]([C:15]([C:16](=[O:17])[O:18][H:52])([H:53])[H:54])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24](=[O:25])[O:26][H:55])([H:56])[H:57])([C:27](=[O:28])[N:29]([C@@:30]([C:31]([C:32](=[O:33])[O:34][H:58])([H:59])[H:60])([C:35](=[O:36])[O:48][H:81])[H:69])[H:70])[H:71])[H:72])[H:73])[H:74])[H:75])[H:76])([H:77])[H:78])([H:79])[H:80]
Derived Operators
EVODEX.1-F254 - Elemental Balance
| C | -10 |
| N | -1 |
| H | -9 |
EVODEX.1-M138 - Mass Difference
-143.07357
EVODEX.1-E981 - Reaction Operator E
[#8:2]=[#6:3](-[#6:4])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H])-[H].[#8:1](-[H:37])-[H]>>[#8:1](-[#6:3](=[#8:2])-[#6:4])-[H:37]
EVODEX.1-C909 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#7](-[H])-[#6:35]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:48]>>[#6:35]-[#8:48]
EVODEX.1-N1141 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#7](-[H])-[#6:35](-[#6@@:30])=[#8:36]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:48]-[H:81]>>[#6:35](-[#6@@:30])(=[#8:36])-[#8:48]-[H:81]
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-R5948
[N:1]([C:2]([C:3](=[O:4])[N:5]([C@@:6]([C:7]([C:8](=[O:9])[O:10][H:49])([H:50])[H:51])([C:11](=[O:12])[N:13]([C@@:14]([C:15]([C:16](=[O:17])[O:18][H:52])([H:53])[H:54])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24](=[O:25])[O:26][H:55])([H:56])[H:57])([C:27](=[O:28])[N:29]([C@@:30]([C:31]([C:32](=[O:33])[O:34][H:58])([H:59])[H:60])([C:35](=[O:36])[N:37]([C:38]1:[C:39]([H:61]):[C:40]([H:62]):[C:41]2:[C:42]([H:63]):[C:43]([H:64]):[C:44]([H:65]):[C:45]([H:66]):[C:46]:2:[C:47]:1[H:67])[H:68])[H:69])[H:70])[H:71])[H:72])[H:73])[H:74])[H:75])[H:76])([H:77])[H:78])([H:79])[H:80].[H][O:48][H:81]>>[N:1]([C:2]([C:3](=[O:4])[N:5]([C@@:6]([C:7]([C:8](=[O:9])[O:10][H:49])([H:50])[H:51])([C:11](=[O:12])[N:13]([C@@:14]([C:15]([C:16](=[O:17])[O:18][H:52])([H:53])[H:54])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24](=[O:25])[O:26][H:55])([H:56])[H:57])([C:27](=[O:28])[N:29]([C@@:30]([C:31]([C:32](=[O:33])[O:34][H:58])([H:59])[H:60])([C:35](=[O:36])[O:48][H:81])[H:69])[H:70])[H:71])[H:72])[H:73])[H:74])[H:75])[H:76])([H:77])[H:78])([H:79])[H:80].[H][N:37]([C:38]1:[C:39]([H:61]):[C:40]([H:62]):[C:41]2:[C:42]([H:63]):[C:43]([H:64]):[C:44]([H:65]):[C:45]([H:66]):[C:46]:2:[C:47]:1[H:67])[H:68]