SMIRKS
[H][N:13]([C@:12]([C:10]([N:9]([C@@:8]([C:7]([C:6]([C:4]([O:3][C:2]([C:1]([H:73])([H:74])[H:75])([H:71])[H:72])=[O:5])([H:69])[H:70])([H:67])[H:68])([C:21](=[O:22])[O:23][C:24]([C:25]([H:61])([H:62])[H:63])([H:64])[H:65])[H:66])[H:60])=[O:11])([C:14]([C:15]([C:16](=[O:17])[O:18][C:19]([C:20]([H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])[H:59])[H:48].[H]C([H])([H])C([H])([H])O[C:29](=[O:30])[C@:31]([C:32]([C:33]([C:34]([N:35]([C:36](=[N:37][H:76])[N:38]([H:77])[H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([N:39]([C:40](=[O:41])[C:42]1:[C:43]([H:86]):[C:44]([H:87]):[C:45]([H:88]):[C:46]([H:89]):[C:47]:1[H:90])[H:91])[H:92]>>[C:1]([C:2]([O:3][C:4](=[O:5])[C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@@:12]([N:13]([C:29](=[O:30])[C@:31]([C:32]([C:33]([C:34]([N:35]([C:36](=[N:37][H:76])[N:38]([H:77])[H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([N:39]([C:40](=[O:41])[C:42]1:[C:43]([H:86]):[C:44]([H:87]):[C:45]([H:88]):[C:46]([H:89]):[C:47]:1[H:90])[H:91])[H:92])[H:48])([C:14]([C:15]([C:16](=[O:17])[O:18][C:19]([C:20]([H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])[H:59])[H:60])([C:21](=[O:22])[O:23][C:24]([C:25]([H:61])([H:62])[H:63])([H:64])[H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])([H:74])[H:75]
Derived Operators
EVODEX.1-F343 - Elemental Balance
| O | -1 |
| C | -2 |
| H | -6 |
EVODEX.1-M190 - Mass Difference
-46.04188
EVODEX.1-E1132 - Reaction Operator E
[#6](-[#6](-[#8]-[#6:4](=[#8:5])-[#6@:6])(-[H])-[H])(-[H])(-[H])-[H].[#6:34]-[#7:35](-[H:58])-[H]>>[#6:4](=[#8:5])(-[#6@:6])-[#7:35](-[#6:34])-[H:58]
EVODEX.1-C1431 - Reaction Operator C
([H]-[#7:13]-[#6@:12].[#6@@:8]).[H]-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#8]-[#6:29]>>([#7:13](-[#6@@:12])-[#6:29].[#6@:8])
EVODEX.1-N1824 - Reaction Operator N
[H]-[#7:13](-[#6@:12](-[#6:10]-[#7:9]-[#6@@:8](-[#6:7])(-[#6:21])-[H:66])(-[#6:14])-[H:59])-[H:48].[H]-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#8]-[#6:29](=[#8:30])-[#6@:31]>>[#6:7]-[#6@:8](-[#7:9]-[#6:10]-[#6@@:12](-[#7:13](-[#6:29](=[#8:30])-[#6@:31])-[H:48])(-[#6:14])-[H:59])(-[#6:21])-[H:66]
EVODEX.1-Em49 - Reaction Operator Em
[#6]-[#8]-[#6:4](=[#8:5])-[#6:6].[H]-[#7:23]-[#6:24]>>[#6:4](=[#8:5])(-[#6:6])-[#7:23]-[#6:24]
EVODEX.1-Nm58 - Reaction Operator Nm
[#6]-[#8]-[#6:4](=[#8:5])-[#6:6].[H]-[#7:23]-[#6:24]>>[#6:4](=[#8:5])(-[#6:6])-[#7:23]-[#6:24]
Source Full Reactions
EVODEX.1-R5969
[H][N:13]([C@:12]([C:10]([N:9]([C@@:8]([C:7]([C:6]([C:4]([O:3][C:2]([C:1]([H:73])([H:74])[H:75])([H:71])[H:72])=[O:5])([H:69])[H:70])([H:67])[H:68])([C:21](=[O:22])[O:23][C:24]([C:25]([H:61])([H:62])[H:63])([H:64])[H:65])[H:66])[H:60])=[O:11])([C:14]([C:15]([C:16](=[O:17])[O:18][C:19]([C:20]([H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])[H:59])[H:48].[C:26]([C:27]([O:28][C:29](=[O:30])[C@:31]([C:32]([C:33]([C:34]([N:35]([C:36](=[N:37][H:76])[N:38]([H:77])[H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([N:39]([C:40](=[O:41])[C:42]1:[C:43]([H:86]):[C:44]([H:87]):[C:45]([H:88]):[C:46]([H:89]):[C:47]:1[H:90])[H:91])[H:92])([H:93])[H:94])([H:95])([H:96])[H:97]>>[C:1]([C:2]([O:3][C:4](=[O:5])[C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@@:12]([N:13]([C:29](=[O:30])[C@:31]([C:32]([C:33]([C:34]([N:35]([C:36](=[N:37][H:76])[N:38]([H:77])[H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([N:39]([C:40](=[O:41])[C:42]1:[C:43]([H:86]):[C:44]([H:87]):[C:45]([H:88]):[C:46]([H:89]):[C:47]:1[H:90])[H:91])[H:92])[H:48])([C:14]([C:15]([C:16](=[O:17])[O:18][C:19]([C:20]([H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])[H:59])[H:60])([C:21](=[O:22])[O:23][C:24]([C:25]([H:61])([H:62])[H:63])([H:64])[H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])([H:74])[H:75].[H][O:28][C:27]([C:26]([H:95])([H:96])[H:97])([H:93])[H:94]