SMIRKS
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:58])[H:59])([C:7](=[O:8])[O:9][H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])([H:67])[H:68].[H]OP(=O)(O[H])O[P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:78])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:69]):[N:20]:[C:19]([N:18]([H:83])[H:84]):[C:24]:3:[N:25]:[C:26]:2[H:70])([H:71])[C@@:47]([O:48][H:81])([H:82])[C@@:45]1([O:46][H:79])[H:80])([H:76])[H:77])(=[O:34])[O:35][H:72])(=[O:38])[O:39][H:73]>>[H]OC(=O)[C@@]([H])(N([H])[C:7]([C@:5]([C:4]([C:3]([S:2][C:1]([H:66])([H:67])[H:68])([H:64])[H:65])([H:62])[H:63])([N:6]([H:58])[H:59])[H:61])=[O:8])[C@]([H])(O[H])C([H])([H])[H].[O:9]([P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:78])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:69]):[N:20]:[C:19]([N:18]([H:83])[H:84]):[C:24]:3:[N:25]:[C:26]:2[H:70])([H:71])[C@@:47]([O:48][H:81])([H:82])[C@@:45]1([O:46][H:79])[H:80])([H:76])[H:77])(=[O:34])[O:35][H:72])(=[O:38])[O:39][H:73])[H:60]
Derived Operators
EVODEX.1-F455 - Elemental Balance
| P | -1 |
| O | -1 |
| C | 4 |
| N | 1 |
| H | 6 |
EVODEX.1-M438 - Mass Difference
21.081380000000003
EVODEX.1-E1264 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:108].([#8:71]-[#15:72](=[#8:73])(-[#8:74])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:81]-[#6@@:80](-[#6@@:65])(-[H:135])-[#6@:82](-[#6@:63])(-[#8:83])-[H:137])>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#8]-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].([#8:44](-[#15:72](-[#8:71])(=[#8:73])-[#8:74])-[H:108].[#8:83]-[#6@:82](-[#6@:63])(-[H:137])-[#6@@:80](-[#6@@:65])(-[#8:81])-[H:135])
EVODEX.1-C946 - Reaction Operator C
[#6:7]-[#8:9].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:37]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H].[#8:9]-[#15:37]
EVODEX.1-N1183 - Reaction Operator N
[#6:7](-[#6@:5])(=[#8:8])-[#8:9]-[H:60].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:37](-[#8:36])(=[#8:38])-[#8:39]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](-[#6@:5])=[#8:8])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H].[#8:9](-[#15:37](-[#8:36])(=[#8:38])-[#8:39])-[H:60]
EVODEX.1-Em25 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Nm25 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7841
[H][N:14]([C@@:13]([C@@:11]([C:10]([H:55])([H:56])[H:57])([O:12][H:49])[H:54])([C:15](=[O:16])[O:17][H:52])[H:53])[H:50].[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:58])[H:59])([C:7](=[O:8])[O:9][H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])([H:67])[H:68].[N:18]([C:19]1:[N:20]:[C:21]([H:69]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:70]):[N:27]:2[C@:28]1([H:71])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:72])[O:36][P:37](=[O:38])([O:39][H:73])[O:40][P:41](=[O:42])([O:43][H:74])[O:44][H:75])([H:76])[H:77])([H:78])[C@:45]([O:46][H:79])([H:80])[C@:47]1([O:48][H:81])[H:82])([H:83])[H:84]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:58])[H:59])([C:7](=[O:8])[N:14]([C@@:13]([C@@:11]([C:10]([H:55])([H:56])[H:57])([O:12][H:49])[H:54])([C:15](=[O:16])[O:17][H:52])[H:53])[H:50])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])([H:67])[H:68].[H][O:40][P:41](=[O:42])([O:43][H:74])[O:44][H:75].[O:9]([P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:78])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:69]):[N:20]:[C:19]([N:18]([H:83])[H:84]):[C:24]:3:[N:25]:[C:26]:2[H:70])([H:71])[C@@:47]([O:48][H:81])([H:82])[C@@:45]1([O:46][H:79])[H:80])([H:76])[H:77])(=[O:34])[O:35][H:72])(=[O:38])[O:39][H:73])[H:60]