SMIRKS
[H]O[C:14]([C@:3]([C:2]([C:1]([H:66])([H:67])[H:68])([H:64])[H:65])([N:4]([C:5](=[O:6])[C:7]([C:8]([N:9]([H:53])[H:54])([C:10]([C:11](=[O:12])[O:13][H:55])([H:56])[H:57])[H:58])([H:59])[H:60])[H:61])[H:63])=[O:15].[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:44][P:45](=[O:46])([O:47][H:79])[O:48][H:80]>>[H]OC(=O)C([H])([H])N([H])[C:14]([C@:3]([C:2]([C:1]([H:66])([H:67])[H:68])([H:64])[H:65])([N:4]([C:5](=[O:6])[C:7]([C:8]([N:9]([H:53])[H:54])([C:10]([C:11](=[O:12])[O:13][H:55])([H:56])[H:57])[H:58])([H:59])[H:60])[H:61])[H:63])=[O:15].[H][O:44][P:45](=[O:46])([O:47][H:79])[O:48][H:80]
Derived Operators
EVODEX.1-F456 - Elemental Balance
| P | -2 |
| O | -8 |
| C | -8 |
| N | -4 |
| H | -10 |
EVODEX.1-M439 - Mass Difference
-351.9975
EVODEX.1-E1265 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8]-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:72]-[#15:73])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])-[H].[#8:72](-[#15:73])-[H]
EVODEX.1-C817 - Reaction Operator C
[H]-[#8]-[#6:42].[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])-[#8:72]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:42].[H]-[#8:72]
EVODEX.1-N1028 - Reaction Operator N
[H]-[#8]-[#6:42](-[#6@:40])=[#8:43].[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])-[#8:72]-[#15:73]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:42](-[#6@:40])=[#8:43].[H]-[#8:72]-[#15:73]
EVODEX.1-Em23 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[H]-[#8:75]-[#15:76]
EVODEX.1-Nm23 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[H]-[#8:75]-[#15:76]
Source Full Reactions
EVODEX.1-R7705
[C:1]([C:2]([C@:3]([N:4]([C:5](=[O:6])[C:7]([C:8]([N:9]([H:53])[H:54])([C:10]([C:11](=[O:12])[O:13][H:55])([H:56])[H:57])[H:58])([H:59])[H:60])[H:61])([C:14](=[O:15])[O:16][H:62])[H:63])([H:64])[H:65])([H:66])([H:67])[H:68].[H][N:17]([C:18]([C:19](=[O:20])[O:21][H:69])([H:70])[H:71])[H:72].[N:22]([C:23]1:[N:24]:[C:25]([H:74]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:75]):[N:31]:2[C@:32]1([H:76])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:77])[O:40][P:41](=[O:42])([O:43][H:78])[O:44][P:45](=[O:46])([O:47][H:79])[O:48][H:80])([H:81])[H:82])([H:83])[C@:49]([O:50][H:84])([H:85])[C@:51]1([O:52][H:86])[H:87])([H:88])[H:89]>>[C:1]([C:2]([C@:3]([N:4]([C:5](=[O:6])[C:7]([C:8]([N:9]([H:53])[H:54])([C:10]([C:11](=[O:12])[O:13][H:55])([H:56])[H:57])[H:58])([H:59])[H:60])[H:61])([C:14](=[O:15])[N:17]([C:18]([C:19](=[O:20])[O:21][H:69])([H:70])[H:71])[H:72])[H:63])([H:64])[H:65])([H:66])([H:67])[H:68].[O:16]([P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:83])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:74]):[N:24]:[C:23]([N:22]([H:88])[H:89]):[C:28]:3:[N:29]:[C:30]:2[H:75])([H:76])[C@@:51]([O:52][H:86])([H:87])[C@@:49]1([O:50][H:84])[H:85])([H:81])[H:82])(=[O:38])[O:39][H:77])(=[O:42])[O:43][H:78])[H:62].[H][O:44][P:45](=[O:46])([O:47][H:79])[O:48][H:80]