SMIRKS
[C:1]([C:2]([C:3]([H:58])([H:59])[H:60])([C:4]([O:5][P:6](=[O:7])([O:8][H:61])[O:9][H:62])([H:63])[H:64])[C@@:10]([O:11][H:65])([C:12](=[O:13])[N:14]([C:15]([C:16]([C:17](=[O:18])[O:19][H:66])([H:67])[H:68])([H:69])[H:70])[H:71])[H:72])([H:73])([H:74])[H:75].[H][N:20]([C@@:21]([C:22]([S:23][H:76])([H:77])[H:78])([C:24](=[O:25])[O:26][H:79])[H:80])[H:81].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:42]([O:41][C:40]([C@@:39]1([H:92])[O:38][C@:37]([N:36]2:[C:32]3:[N:31]:[C:30]([H:83]):[N:29]:[C:28]([N:27]([H:97])[H:98]):[C:33]:3:[N:34]:[C:35]:2[H:84])([H:85])[C@@:56]([O:57][H:95])([H:96])[C@@:54]1([O:55][H:93])[H:94])([H:90])[H:91])(=[O:43])[O:44][H:86]>>[C:1]([C:2]([C:3]([H:58])([H:59])[H:60])([C:4]([O:5][P:6](=[O:7])([O:8][H:61])[O:9][H:62])([H:63])[H:64])[C@@:10]([O:11][H:65])([C:12](=[O:13])[N:14]([C:15]([C:16]([C:17](=[O:18])[N:20]([C@@:21]([C:22]([S:23][H:76])([H:77])[H:78])([C:24](=[O:25])[O:26][H:79])[H:80])[H:81])([H:67])[H:68])([H:69])[H:70])[H:71])[H:72])([H:73])([H:74])[H:75].[O:19]([P:42]([O:41][C:40]([C@@:39]1([H:92])[O:38][C@:37]([N:36]2:[C:32]3:[N:31]:[C:30]([H:83]):[N:29]:[C:28]([N:27]([H:97])[H:98]):[C:33]:3:[N:34]:[C:35]:2[H:84])([H:85])[C@@:56]([O:57][H:95])([H:96])[C@@:54]1([O:55][H:93])[H:94])([H:90])[H:91])(=[O:43])[O:44][H:86])[H:66]
Derived Operators
EVODEX.1-F111 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -4 |
EVODEX.1-M8 - Mass Difference
-177.94322
EVODEX.1-E704 - Reaction Operator E
[#7:17](-[#6:18])(-[H:61])-[H].[#6:10]-[#6:11](=[#8:12])-[#8:13]-[H:64].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:52]-[#6@@:51](-[#6@@:36])(-[H:88])-[#6@:53](-[#6@:34])(-[#8:54])-[H:90])>>[#6:10]-[#6:11](=[#8:12])-[#7:17](-[#6:18])-[H:61].([#8:13](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:64].[#8:54]-[#6@:53](-[#6@:34])(-[H:90])-[#6@@:51](-[#6@@:36])(-[#8:52])-[H:88])
EVODEX.1-C789 - Reaction Operator C
[#6:17]-[#8:19].[H]-[#7:20].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:42]>>[#6:17]-[#7:20].[#8:19]-[#15:42]
EVODEX.1-N1000 - Reaction Operator N
[#6:16]-[#6:17](=[#8:18])-[#8:19]-[H:66].[H]-[#7:20](-[#6@@:21])-[H:81].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:42](-[#8:41])(=[#8:43])-[#8:44]>>[#6:16]-[#6:17](=[#8:18])-[#7:20](-[#6@@:21])-[H:81].[#8:19](-[#15:42](-[#8:41])(=[#8:43])-[#8:44])-[H:66]
EVODEX.1-Em34 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Cm50 - Reaction Operator Cm
[#6:42]-[#8:44].[H]-[#7:47].[#8]-[#15:72]>>[#6:42]-[#7:47].[#8:44]-[#15:72]
EVODEX.1-Nm35 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7877
[C:1]([C:2]([C:3]([H:58])([H:59])[H:60])([C:4]([O:5][P:6](=[O:7])([O:8][H:61])[O:9][H:62])([H:63])[H:64])[C@@:10]([O:11][H:65])([C:12](=[O:13])[N:14]([C:15]([C:16]([C:17](=[O:18])[O:19][H:66])([H:67])[H:68])([H:69])[H:70])[H:71])[H:72])([H:73])([H:74])[H:75].[H][N:20]([C@@:21]([C:22]([S:23][H:76])([H:77])[H:78])([C:24](=[O:25])[O:26][H:79])[H:80])[H:81].[N:27]([C:28]1:[N:29]:[C:30]([H:83]):[N:31]:[C:32]2:[C:33]:1:[N:34]:[C:35]([H:84]):[N:36]:2[C@:37]1([H:85])[O:38][C@@:39]([C:40]([O:41][P:42](=[O:43])([O:44][H:86])[O:45][P:46](=[O:47])([O:48][H:87])[O:49][P:50](=[O:51])([O:52][H:88])[O:53][H:89])([H:90])[H:91])([H:92])[C@:54]([O:55][H:93])([H:94])[C@:56]1([O:57][H:95])[H:96])([H:97])[H:98]>>[C:1]([C:2]([C:3]([H:58])([H:59])[H:60])([C:4]([O:5][P:6](=[O:7])([O:8][H:61])[O:9][H:62])([H:63])[H:64])[C@@:10]([O:11][H:65])([C:12](=[O:13])[N:14]([C:15]([C:16]([C:17](=[O:18])[N:20]([C@@:21]([C:22]([S:23][H:76])([H:77])[H:78])([C:24](=[O:25])[O:26][H:79])[H:80])[H:81])([H:67])[H:68])([H:69])[H:70])[H:71])[H:72])([H:73])([H:74])[H:75].[O:19]([P:42]([O:41][C:40]([C@@:39]1([H:92])[O:38][C@:37]([N:36]2:[C:32]3:[N:31]:[C:30]([H:83]):[N:29]:[C:28]([N:27]([H:97])[H:98]):[C:33]:3:[N:34]:[C:35]:2[H:84])([H:85])[C@@:56]([O:57][H:95])([H:96])[C@@:54]1([O:55][H:93])[H:94])([H:90])[H:91])(=[O:43])[O:44][H:86])[H:66].[H][O:45][P:46](=[O:47])([O:48][H:87])[O:49][P:50](=[O:51])([O:52][H:88])[O:53][H:89]