SMIRKS
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C:33]([C@@:22]([N:21]([C:19]([C@@:18]1([H:93])[N:14]([C:12]([C@@:5]([N:4]([C:2]([C:1]([H:96])([H:97])[H:98])=[O:3])[H:95])([C:6]([C:7]2:[C:8]([H:55]):[N:9]:[C:10]([H:56]):[N:11]:2[H:57])([H:58])[H:59])[H:94])=[O:13])[C:15]([H:60])([H:61])[C:16]([H:62])([H:63])[C:17]1([H:64])[H:65])=[O:20])[H:92])([C:23]([C:24]1:[C:25]([H:66]):[C:26]([H:67]):[C:27]([N+:28](=[O:29])[O-:30]):[C:31]([H:68]):[C:32]:1[H:69])([H:70])[H:71])[H:91])=[O:34])C([H])([H])C1:C([H]):N:C([H]):N:1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]>>[H]O[C:33]([C@@:22]([N:21]([C:19]([C@@:18]1([H:93])[N:14]([C:12]([C@@:5]([N:4]([C:2]([C:1]([H:96])([H:97])[H:98])=[O:3])[H:95])([C:6]([C:7]2:[C:8]([H:55]):[N:9]:[C:10]([H:56]):[N:11]:2[H:57])([H:58])[H:59])[H:94])=[O:13])[C:15]([H:60])([H:61])[C:16]([H:62])([H:63])[C:17]1([H:64])[H:65])=[O:20])[H:92])([C:23]([C:24]1:[C:25]([H:66]):[C:26]([H:67]):[C:27]([N+:28](=[O:29])[O-:30]):[C:31]([H:68]):[C:32]:1[H:69])([H:70])[H:71])[H:91])=[O:34]
Derived Operators
EVODEX.1-F497 - Elemental Balance
| O | -2 |
| C | -12 |
| N | -4 |
| H | -18 |
EVODEX.1-M471 - Mass Difference
-250.14314
EVODEX.1-E1316 - Reaction Operator E
[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])(-[H])-[H])(-[#7](-[#6:17](=[#8:18])-[#6@:19])-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#6:17](=[#8:18])(-[#6@:19])-[#8]-[H]
EVODEX.1-C604 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#8]-[#6:17]
EVODEX.1-N761 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17](=[#8:18])-[#6@:19])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#8]-[#6:17](=[#8:18])-[#6@:19]
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-R5640
[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([C:7]1:[C:8]([H:55]):[N:9]:[C:10]([H:56]):[N:11]:1[H:57])([H:58])[H:59])([C:12](=[O:13])[N:14]1[C:15]([H:60])([H:61])[C:16]([H:62])([H:63])[C:17]([H:64])([H:65])[C@:18]1([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:66]):[C:26]([H:67]):[C:27]([N+:28](=[O:29])[O-:30]):[C:31]([H:68]):[C:32]:1[H:69])([H:70])[H:71])([C:33](=[O:34])[N:35]([C@@:36]([C:37]([C:38]1:[C:39]([H:72]):[N:40]:[C:41]([H:73]):[N:42]:1[H:74])([H:75])[H:76])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]([C:49]([H:77])([H:78])[H:79])([C:50]([H:80])([H:81])[H:82])[H:83])([H:84])[H:85])([C:51](=[O:52])[O:53][H:86])[H:87])[H:88])[H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])([H:96])([H:97])[H:98].[H][O:54][H:99]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([C:7]1:[C:8]([H:55]):[N:9]:[C:10]([H:56]):[N:11]:1[H:57])([H:58])[H:59])([C:12](=[O:13])[N:14]1[C:15]([H:60])([H:61])[C:16]([H:62])([H:63])[C:17]([H:64])([H:65])[C@:18]1([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:66]):[C:26]([H:67]):[C:27]([N+:28](=[O:29])[O-:30]):[C:31]([H:68]):[C:32]:1[H:69])([H:70])[H:71])([C:33](=[O:34])[O:54][H:99])[H:91])[H:92])[H:93])[H:94])[H:95])([H:96])([H:97])[H:98].[H][N:35]([C@@:36]([C:37]([C:38]1:[C:39]([H:72]):[N:40]:[C:41]([H:73]):[N:42]:1[H:74])([H:75])[H:76])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]([C:49]([H:77])([H:78])[H:79])([C:50]([H:80])([H:81])[H:82])[H:83])([H:84])[H:85])([C:51](=[O:52])[O:53][H:86])[H:87])[H:88])[H:89])[H:90]