SMIRKS
[H]C1:C(N([H])[C:27]([C@@:22]([N:21]([C:19]([C@@:18]([N:17]([C:15]([C@@:9]([N:8]([C:6]([C@@:5]([N:4]([C:2]([C:1]([H:85])([H:86])[H:87])=[O:3])[H:84])([C@@:45]([C:46]([H:78])([H:79])[H:80])([O:47][H:81])[H:82])[H:83])=[O:7])[H:77])([C:10]([C:11]([C:12](=[O:13])[O:14][H:49])([H:50])[H:51])([H:52])[H:53])[H:76])=[O:16])[H:75])([C:42]([C:43]([H:67])([H:68])[H:69])([C:44]([H:70])([H:71])[H:72])[H:73])[H:74])=[O:20])[H:66])([C:23]([C:24](=[O:25])[O:26][H:54])([H:55])[H:56])[H:65])=[O:28]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H].[H][O:48][H:88]>>[C:1]([C:2](=[O:3])[N:4]([C@:5]([C:6](=[O:7])[N:8]([C@@:9]([C:10]([C:11]([C:12](=[O:13])[O:14][H:49])([H:50])[H:51])([H:52])[H:53])([C:15](=[O:16])[N:17]([C@:18]([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24](=[O:25])[O:26][H:54])([H:55])[H:56])([C:27](=[O:28])[O:48][H:88])[H:65])[H:66])([C:42]([C:43]([H:67])([H:68])[H:69])([C:44]([H:70])([H:71])[H:72])[H:73])[H:74])[H:75])[H:76])[H:77])([C@@:45]([C:46]([H:78])([H:79])[H:80])([O:47][H:81])[H:82])[H:83])[H:84])([H:85])([H:86])[H:87]
Derived Operators
EVODEX.1-F378 - Elemental Balance
| O | -2 |
| C | -10 |
| N | -1 |
| H | -9 |
EVODEX.1-M379 - Mass Difference
-175.06337
EVODEX.1-E1171 - Reaction Operator E
[#6:19]-[#6:20](=[#8:21])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H].[#8:35](-[H:75])-[H]>>[#6:19]-[#6:20](=[#8:21])-[#8:35]-[H:75]
EVODEX.1-C1433 - Reaction Operator C
([H]-[#6]1:[#6](-[#7](-[H])-[#6:27]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H].[#6@@:18].[#6@@:5]).[H]-[#8:48]>>([#6:27]-[#8:48].[#6@:5].[#6@:18])
EVODEX.1-N1826 - Reaction Operator N
([H]-[#6]1:[#6](-[#7](-[H])-[#6:27](-[#6@@:22])=[#8:28]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H].[#6:19]-[#6@@:18](-[#7:17])(-[#6:42])-[H:74].[#6:6]-[#6@@:5](-[#7:4])(-[#6@@:45])-[H:83]).[H]-[#8:48]-[H:88]>>([#7:4]-[#6@:5](-[#6:6])(-[#6@@:45])-[H:83].[#7:17]-[#6@:18](-[#6:19])(-[#6:42])-[H:74].[#6:27](-[#6@@:22])(=[#8:28])-[#8:48]-[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-R5994
[C:1]([C:2](=[O:3])[N:4]([C@:5]([C:6](=[O:7])[N:8]([C@@:9]([C:10]([C:11]([C:12](=[O:13])[O:14][H:49])([H:50])[H:51])([H:52])[H:53])([C:15](=[O:16])[N:17]([C@:18]([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24](=[O:25])[O:26][H:54])([H:55])[H:56])([C:27](=[O:28])[N:29]([C:30]1:[C:31]([H:57]):[C:32]([H:58]):[C:33]2:[C:34]([C:35]([H:59])([H:60])[H:61]):[C:36]([H:62]):[C:37](=[O:38]):[O:39]:[C:40]:2:[C:41]:1[H:63])[H:64])[H:65])[H:66])([C:42]([C:43]([H:67])([H:68])[H:69])([C:44]([H:70])([H:71])[H:72])[H:73])[H:74])[H:75])[H:76])[H:77])([C@@:45]([C:46]([H:78])([H:79])[H:80])([O:47][H:81])[H:82])[H:83])[H:84])([H:85])([H:86])[H:87].[H][O:48][H:88]>>[C:1]([C:2](=[O:3])[N:4]([C@:5]([C:6](=[O:7])[N:8]([C@@:9]([C:10]([C:11]([C:12](=[O:13])[O:14][H:49])([H:50])[H:51])([H:52])[H:53])([C:15](=[O:16])[N:17]([C@:18]([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24](=[O:25])[O:26][H:54])([H:55])[H:56])([C:27](=[O:28])[O:48][H:88])[H:65])[H:66])([C:42]([C:43]([H:67])([H:68])[H:69])([C:44]([H:70])([H:71])[H:72])[H:73])[H:74])[H:75])[H:76])[H:77])([C@@:45]([C:46]([H:78])([H:79])[H:80])([O:47][H:81])[H:82])[H:83])[H:84])([H:85])([H:86])[H:87].[H][N:29]([C:30]1:[C:31]([H:57]):[C:32]([H:58]):[C:33]2:[C:34]([C:35]([H:59])([H:60])[H:61]):[C:36]([H:62]):[C:37](=[O:38]):[O:39]:[C:40]:2:[C:41]:1[H:63])[H:64]