SMIRKS
[H]C1:C(N([H])[C:11](=[O:12])[C@@:13]([N:14]([C:15](=[O:16])[C@:17]([C:18]([C:19]([C:20]([H:47])([H:48])[H:49])([C:21]([H:50])([H:51])[H:52])[H:53])([H:54])[H:55])([N:22]([C:23](=[O:24])[C@:25]([C:26]([C:27]([C:28]([H:56])([H:57])[H:58])([C:29]([H:59])([H:60])[H:61])[H:62])([H:63])[H:64])([N:30]([C:31](=[O:32])[C:33]([C:34]([C:35](=[O:36])[O:37][H:65])([H:66])[H:67])([H:68])[H:69])[H:70])[H:71])[H:72])[H:73])[H:74])([C:38]([C:39]([H:75])([H:76])[H:77])([C:40]([H:78])([H:79])[H:80])[H:81])[H:82]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H]>>[H]O[C:11](=[O:12])[C@@:13]([N:14]([C:15](=[O:16])[C@:17]([C:18]([C:19]([C:20]([H:47])([H:48])[H:49])([C:21]([H:50])([H:51])[H:52])[H:53])([H:54])[H:55])([N:22]([C:23](=[O:24])[C@:25]([C:26]([C:27]([C:28]([H:56])([H:57])[H:58])([C:29]([H:59])([H:60])[H:61])[H:62])([H:63])[H:64])([N:30]([C:31](=[O:32])[C:33]([C:34]([C:35](=[O:36])[O:37][H:65])([H:66])[H:67])([H:68])[H:69])[H:70])[H:71])[H:72])[H:73])[H:74])([C:38]([C:39]([H:75])([H:76])[H:77])([C:40]([H:78])([H:79])[H:80])[H:81])[H:82]
Derived Operators
EVODEX.1-F228 - Elemental Balance
| O | -1 |
| C | -10 |
| N | -1 |
| H | -7 |
EVODEX.1-M290 - Mass Difference
-157.05281
EVODEX.1-E944 - 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]>>[#6:19]-[#6:20](=[#8:21])-[#8]-[H]
EVODEX.1-C576 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:11]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:11]
EVODEX.1-N732 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:11](=[#8:12])-[#6@@:13]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:11](=[#8:12])-[#6@@:13]
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-R5989
[C:1]([C:2]1:[C:3]([H:45]):[C:4](=[O:5]):[O:6]:[C:7]2:[C:8]([H:46]):[C:9]([N:10]([C:11](=[O:12])[C@@:13]([N:14]([C:15](=[O:16])[C@:17]([C:18]([C:19]([C:20]([H:47])([H:48])[H:49])([C:21]([H:50])([H:51])[H:52])[H:53])([H:54])[H:55])([N:22]([C:23](=[O:24])[C@:25]([C:26]([C:27]([C:28]([H:56])([H:57])[H:58])([C:29]([H:59])([H:60])[H:61])[H:62])([H:63])[H:64])([N:30]([C:31](=[O:32])[C:33]([C:34]([C:35](=[O:36])[O:37][H:65])([H:66])[H:67])([H:68])[H:69])[H:70])[H:71])[H:72])[H:73])[H:74])([C:38]([C:39]([H:75])([H:76])[H:77])([C:40]([H:78])([H:79])[H:80])[H:81])[H:82])[H:83]):[C:41]([H:84]):[C:42]([H:85]):[C:43]:1:2)([H:86])([H:87])[H:88].[H][O:44][H:89]>>[C:11](=[O:12])([C@@:13]([N:14]([C:15](=[O:16])[C@:17]([C:18]([C:19]([C:20]([H:47])([H:48])[H:49])([C:21]([H:50])([H:51])[H:52])[H:53])([H:54])[H:55])([N:22]([C:23](=[O:24])[C@:25]([C:26]([C:27]([C:28]([H:56])([H:57])[H:58])([C:29]([H:59])([H:60])[H:61])[H:62])([H:63])[H:64])([N:30]([C:31](=[O:32])[C:33]([C:34]([C:35](=[O:36])[O:37][H:65])([H:66])[H:67])([H:68])[H:69])[H:70])[H:71])[H:72])[H:73])[H:74])([C:38]([C:39]([H:75])([H:76])[H:77])([C:40]([H:78])([H:79])[H:80])[H:81])[H:82])[O:44][H:89].[H][N:10]([C:9]1:[C:8]([H:46]):[C:7]2:[O:6]:[C:4](=[O:5]):[C:3]([H:45]):[C:2]([C:1]([H:86])([H:87])[H:88]):[C:43]:2:[C:42]([H:85]):[C:41]:1[H:84])[H:83]