SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:37]([C@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:92])[N:3]([H:55])[H:56])[H:91])([H:89])[H:90])([H:87])[H:88])([H:85])[H:86])([N:9]([C:10](=[O:11])[C:12]([C:13]([C:14]1:[C:15]([H:57]):[C:16]([H:58]):[C:17]([H:59]):[C:18]([H:60]):[C:19]:1[H:61])([H:62])[H:63])([N:20]([C:21](=[O:22])[C:23]([N:24]([C:25]1:[C:26]([H:64]):[C:27]([H:65]):[C:28]([N+:29](=[O:30])[O-:31]):[C:32]([H:66]):[C:33]:1[N+:34](=[O:35])[O-:36])[H:67])([H:68])[H:69])[H:70])[H:71])[H:72])[H:84])=[O:38])C([H])([H])C1:C([H]):N([H]):C2:C([H]):C([H]):C([H]):C([H]):C:1:2.[H][O:54][H:93]>>[N:1](=[C:2]([N:3]([H:55])[H:56])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C:12]([C:13]([C:14]1:[C:15]([H:57]):[C:16]([H:58]):[C:17]([H:59]):[C:18]([H:60]):[C:19]:1[H:61])([H:62])[H:63])([N:20]([C:21](=[O:22])[C:23]([N:24]([C:25]1:[C:26]([H:64]):[C:27]([H:65]):[C:28]([N+:29](=[O:30])[O-:31]):[C:32]([H:66]):[C:33]:1[N+:34](=[O:35])[O-:36])[H:67])([H:68])[H:69])[H:70])[H:71])[H:72])([C:37](=[O:38])[O:54][H:93])[H:84])([H:85])[H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92]
Derived Operators
EVODEX.1-F202 - Elemental Balance
| O | -2 |
| C | -11 |
| N | -2 |
| H | -12 |
EVODEX.1-M181 - Mass Difference
-204.08996
EVODEX.1-E903 - Reaction Operator E
[#6:7]-[#6:8](=[#8:9])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:1](-[H:43])-[H]>>[#8:1](-[#6:8](-[#6:7])=[#8:9])-[H:43]
EVODEX.1-C906 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2.[H]-[#8:24]>>[#6:7]-[#8:24]
EVODEX.1-N1138 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](-[#6@@:5])=[#8:8])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2.[H]-[#8:24]-[H:44]>>[#6:7](-[#6@@:5])(=[#8:8])-[#8:24]-[H:44]
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-R5727
[N:1](=[C:2]([N:3]([H:55])[H:56])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C:12]([C:13]([C:14]1:[C:15]([H:57]):[C:16]([H:58]):[C:17]([H:59]):[C:18]([H:60]):[C:19]:1[H:61])([H:62])[H:63])([N:20]([C:21](=[O:22])[C:23]([N:24]([C:25]1:[C:26]([H:64]):[C:27]([H:65]):[C:28]([N+:29](=[O:30])[O-:31]):[C:32]([H:66]):[C:33]:1[N+:34](=[O:35])[O-:36])[H:67])([H:68])[H:69])[H:70])[H:71])[H:72])([C:37](=[O:38])[N:39]([C@@:40]([C:41]([C:42]1:[C:43]([H:73]):[N:44]([H:74]):[C:45]2:[C:46]([H:75]):[C:47]([H:76]):[C:48]([H:77]):[C:49]([H:78]):[C:50]:1:2)([H:79])[H:80])([C:51](=[O:52])[O:53][H:81])[H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92].[H][O:54][H:93]>>[H][N:39]([C@@:40]([C:41]([C:42]1:[C:43]([H:73]):[N:44]([H:74]):[C:45]2:[C:46]([H:75]):[C:47]([H:76]):[C:48]([H:77]):[C:49]([H:78]):[C:50]:1:2)([H:79])[H:80])([C:51](=[O:52])[O:53][H:81])[H:82])[H:83].[N:1](=[C:2]([N:3]([H:55])[H:56])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C:12]([C:13]([C:14]1:[C:15]([H:57]):[C:16]([H:58]):[C:17]([H:59]):[C:18]([H:60]):[C:19]:1[H:61])([H:62])[H:63])([N:20]([C:21](=[O:22])[C:23]([N:24]([C:25]1:[C:26]([H:64]):[C:27]([H:65]):[C:28]([N+:29](=[O:30])[O-:31]):[C:32]([H:66]):[C:33]:1[N+:34](=[O:35])[O-:36])[H:67])([H:68])[H:69])[H:70])[H:71])[H:72])([C:37](=[O:38])[O:54][H:93])[H:84])([H:85])[H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92]