SMIRKS
[H][N:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:55])([H:56])[H:57])([H:58])[H:59])([H:60])[H:61])[H:62].[H]O[C:18]([C@@:15]([N:14]([C:12]([C:11]([C:10]([C@:9]([N:8]([H:92])[H:93])([C:21](=[O:22])[O:23][H:90])[H:91])([H:88])[H:89])([H:86])[H:87])=[O:13])[H:85])([C:16]([S:17][H:80])([H:81])[H:82])[H:84])=[O:19]>>[N:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:55])([H:56])[H:57])([H:58])[H:59])([H:60])[H:61])([C:18]([C@@:15]([N:14]([C:12]([C:11]([C:10]([C@:9]([N:8]([H:92])[H:93])([C:21](=[O:22])[O:23][H:90])[H:91])([H:88])[H:89])([H:86])[H:87])=[O:13])[H:85])([C:16]([S:17][H:80])([H:81])[H:82])[H:84])=[O:19])[H:62]
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-R7687
[H][N:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:55])([H:56])[H:57])([H:58])[H:59])([H:60])[H:61])[H:62].[N:24]([C:25]1:[N:26]:[C:27]([H:64]):[N:28]:[C:29]2:[C:30]:1:[N:31]:[C:32]([H:65]):[N:33]:2[C@:34]1([H:66])[O:35][C@@:36]([C:37]([O:38][P:39](=[O:40])([O:41][H:67])[O:42][P:43](=[O:44])([O:45][H:68])[O:46][P:47](=[O:48])([O:49][H:69])[O:50][H:70])([H:71])[H:72])([H:73])[C@:51]([O:52][H:74])([H:75])[C@:53]1([O:54][H:76])[H:77])([H:78])[H:79].[N:8]([C@@:9]([C:10]([C:11]([C:12](=[O:13])[N:14]([C@@:15]([C:16]([S:17][H:80])([H:81])[H:82])([C:18](=[O:19])[O:20][H:83])[H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([C:21](=[O:22])[O:23][H:90])[H:91])([H:92])[H:93]>>[H][O:46][P:43]([O:42][P:39]([O:38][C:37]([C@@:36]1([H:73])[O:35][C@:34]([N:33]2:[C:29]3:[N:28]:[C:27]([H:64]):[N:26]:[C:25]([N:24]([H:78])[H:79]):[C:30]:3:[N:31]:[C:32]:2[H:65])([H:66])[C@@:53]([O:54][H:76])([H:77])[C@@:51]1([O:52][H:74])[H:75])([H:71])[H:72])(=[O:40])[O:41][H:67])(=[O:44])[O:45][H:68].[N:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:55])([H:56])[H:57])([H:58])[H:59])([H:60])[H:61])([C:18]([C@@:15]([N:14]([C:12]([C:11]([C:10]([C@:9]([N:8]([H:92])[H:93])([C:21](=[O:22])[O:23][H:90])[H:91])([H:88])[H:89])([H:86])[H:87])=[O:13])[H:85])([C:16]([S:17][H:80])([H:81])[H:82])[H:84])=[O:19])[H:62].[O:20]([P:47](=[O:48])([O:49][H:69])[O:50][H:70])[H:83]