SMIRKS
[N:11]([C@@:12]([C:13]([C:14]([S:15](=[O:16])(=[O:17])[O:18][H:53])([H:54])[H:55])([H:56])[H:57])([C:19](=[O:20])[O:21][H:58])[H:59])([H:60])[H:61]>>[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:19]([C@@:12]([N:11]([H:60])[H:61])([C:13]([C:14]([S:15](=[O:16])(=[O:17])[O:18][H:53])([H:54])[H:55])([H:56])[H:57])[H:59])=[O:20].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:21][H:58]
Derived Operators
EVODEX.1-F552 - Elemental Balance
| P | 2 |
| O | 13 |
| C | 15 |
| N | 6 |
| H | 22 |
EVODEX.1-M522 - Mass Difference
556.07216
EVODEX.1-E1373 - Reaction Operator E
[#6:27](-[#6@@:25])(=[#8:28])-[#8:29]-[H:87]>>[#6:27](-[#6@@:25])(=[#8:28])-[#7](-[#6@@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:29](-[#15](-[#8]-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7]:[#6](-[#7](-[H])-[H]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H])(=[#8])-[#8]-[H])-[H:87]
EVODEX.1-C1463 - Reaction Operator C
[#6:19]-[#8:21]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:19].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:21]
EVODEX.1-N1874 - Reaction Operator N
[#6:19](-[#6@@:12])(=[#8:20])-[#8:21]-[H:58]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:19](-[#6@@:12])=[#8:20].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:21]-[H:58]
EVODEX.1-Em21 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
EVODEX.1-Nm21 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
Source Full Reactions
EVODEX.1-R7603
[N:11]([C@@:12]([C:13]([C:14]([S:15](=[O:16])(=[O:17])[O:18][H:53])([H:54])[H:55])([H:56])[H:57])([C:19](=[O:20])[O:21][H:58])[H:59])([H:60])[H:61].[H][N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:62])([H:63])[H:64])([H:65])[H:66])([C:8](=[O:9])[O:10][H:67])[H:68])[H:69].[N:22]([C:23]1:[N:24]:[C:25]([H:71]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:72]):[N:31]:2[C@:32]1([H:73])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:74])[O:40][P:41](=[O:42])([O:43][H:75])[O:44][P:45](=[O:46])([O:47][H:76])[O:48][H:77])([H:78])[H:79])([H:80])[C@:49]([O:50][H:81])([H:82])[C@:51]1([O:52][H:83])[H:84])([H:85])[H:86]>>[N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:62])([H:63])[H:64])([H:65])[H:66])([C:8](=[O:9])[O:10][H:67])[H:68])([C:19]([C@@:12]([N:11]([H:60])[H:61])([C:13]([C:14]([S:15](=[O:16])(=[O:17])[O:18][H:53])([H:54])[H:55])([H:56])[H:57])[H:59])=[O:20])[H:69].[O:21]([P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:80])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:71]):[N:24]:[C:23]([N:22]([H:85])[H:86]):[C:28]:3:[N:29]:[C:30]:2[H:72])([H:73])[C@@:51]([O:52][H:83])([H:84])[C@@:49]1([O:50][H:81])[H:82])([H:78])[H:79])(=[O:38])[O:39][H:74])(=[O:42])[O:43][H:75])[H:58].[H][O:44][P:45](=[O:46])([O:47][H:76])[O:48][H:77]