SMIRKS
[H][N:1]([C:2]([C:3]([C:4]([O:5][H:53])([H:54])[H:55])([H:56])[H:57])([H:58])[H:59])[H:60].[H]O[C:16]([C@@:13]([N:12]([C:10]([C:9]([C:8]([C@:7]([N:6]([H:90])[H:91])([C:19](=[O:20])[O:21][H:88])[H:89])([H:86])[H:87])([H:84])[H:85])=[O:11])[H:83])([C:14]([S:15][H:78])([H:79])[H:80])[H:82])=[O:17]>>[N:1]([C:2]([C:3]([C:4]([O:5][H:53])([H:54])[H:55])([H:56])[H:57])([H:58])[H:59])([C:16]([C@@:13]([N:12]([C:10]([C:9]([C:8]([C@:7]([N:6]([H:90])[H:91])([C:19](=[O:20])[O:21][H:88])[H:89])([H:86])[H:87])([H:84])[H:85])=[O:11])[H:83])([C:14]([S:15][H:78])([H:79])[H:80])[H:82])=[O:17])[H:60]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E481 - Reaction Operator E
([#6:19]-[#6@:20](-[#7:21])(-[#6:38])-[H:103].[#6:31]-[#6:32](=[#8:33])-[#8]-[H]).[#7:9](-[#6@:8])(-[H:114])-[H]>>([#7:9](-[#6@:8])(-[#6:32](-[#6:31])=[#8:33])-[H:114].[#7:21]-[#6@@:20](-[#6:19])(-[#6:38])-[H:103])
EVODEX.1-N8 - Reaction Operator N
[H]-[#7:1](-[#6:2])-[H:60].[H]-[#8]-[#6:16](-[#6@@:13])=[#8:17]>>[#7:1](-[#6:2])(-[#6:16](-[#6@@:13])=[#8:17])-[H:60]
EVODEX.1-Em33 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[H]-[#7:47]-[#6:46]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46]
EVODEX.1-Nm34 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[H]-[#7:47]-[#6:46]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46]
Source Full Reactions
EVODEX.1-R7696
[H][N:1]([C:2]([C:3]([C:4]([O:5][H:53])([H:54])[H:55])([H:56])[H:57])([H:58])[H:59])[H:60].[N:22]([C:23]1:[N:24]:[C:25]([H:62]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:63]):[N:31]:2[C@:32]1([H:64])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:65])[O:40][P:41](=[O:42])([O:43][H:66])[O:44][P:45](=[O:46])([O:47][H:67])[O:48][H:68])([H:69])[H:70])([H:71])[C@:49]([O:50][H:72])([H:73])[C@:51]1([O:52][H:74])[H:75])([H:76])[H:77].[N:6]([C@@:7]([C:8]([C:9]([C:10](=[O:11])[N:12]([C@@:13]([C:14]([S:15][H:78])([H:79])[H:80])([C:16](=[O:17])[O:18][H:81])[H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([C:19](=[O:20])[O:21][H:88])[H:89])([H:90])[H:91]>>[N:1]([C:2]([C:3]([C:4]([O:5][H:53])([H:54])[H:55])([H:56])[H:57])([H:58])[H:59])([C:16]([C@@:13]([N:12]([C:10]([C:9]([C:8]([C@:7]([N:6]([H:90])[H:91])([C:19](=[O:20])[O:21][H:88])[H:89])([H:86])[H:87])([H:84])[H:85])=[O:11])[H:83])([C:14]([S:15][H:78])([H:79])[H:80])[H:82])=[O:17])[H:60].[O:18]([P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:71])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:62]):[N:24]:[C:23]([N:22]([H:76])[H:77]):[C:28]:3:[N:29]:[C:30]:2[H:63])([H:64])[C@@:51]([O:52][H:74])([H:75])[C@@:49]1([O:50][H:72])[H:73])([H:69])[H:70])(=[O:38])[O:39][H:65])(=[O:42])[O:43][H:66])[H:81].[H][O:44][P:45](=[O:46])([O:47][H:67])[O:48][H:68]