SMIRKS
[H]O[C:22]([C@@:11]([N:10]([H:79])[H:80])([C:12]([C:13]1:[C:14]([H:69]):[N:15]([H:70]):[C:16]2:[C:17]([H:71]):[C:18]([H:72]):[C:19]([H:73]):[C:20]([H:74]):[C:21]:1:2)([H:75])[H:76])[H:78])=[O:23].[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:47][P:48](=[O:49])([O:50][H:86])[O:51][H:87]>>[H]OC(=O)[C@@]([H])(N([H])[C:22]([C@@:11]([N:10]([H:79])[H:80])([C:12]([C:13]1:[C:14]([H:69]):[N:15]([H:70]):[C:16]2:[C:17]([H:71]):[C:18]([H:72]):[C:19]([H:73]):[C:20]([H:74]):[C:21]:1:2)([H:75])[H:76])[H:78])=[O:23])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H].[H][O:47][P:48](=[O:49])([O:50][H:86])[O:51][H:87]
Derived Operators
EVODEX.1-F452 - Elemental Balance
| P | -2 |
| O | -8 |
| C | -4 |
| N | -4 |
| H | -2 |
EVODEX.1-M435 - Mass Difference
-295.93486
EVODEX.1-E1261 - 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])-[#8:76]-[#15:77])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6@](-[#6](-[#6](-[H])(-[H])-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:76](-[#15:77])-[H]
EVODEX.1-C835 - Reaction Operator C
[H]-[#8]-[#6:22].[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])-[#8:47]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:22])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:47]
EVODEX.1-N1046 - Reaction Operator N
[H]-[#8]-[#6:22](-[#6@@:11])=[#8:23].[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])-[#8:47]-[#15:48]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:22](-[#6@@:11])=[#8:23])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:47]-[#15:48]
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-R7809
[H][N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:66])([H:67])[H:68])([H:64])[H:65])([C:4]([H:56])([H:57])[H:58])[H:63])([C:7](=[O:8])[O:9][H:61])[H:62])[H:59].[N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:69]):[N:15]([H:70]):[C:16]2:[C:17]([H:71]):[C:18]([H:72]):[C:19]([H:73]):[C:20]([H:74]):[C:21]:1:2)([H:75])[H:76])([C:22](=[O:23])[O:24][H:77])[H:78])([H:79])[H:80].[N:25]([C:26]1:[N:27]:[C:28]([H:81]):[N:29]:[C:30]2:[C:31]:1:[N:32]:[C:33]([H:82]):[N:34]:2[C@:35]1([H:83])[O:36][C@@:37]([C:38]([O:39][P:40](=[O:41])([O:42][H:84])[O:43][P:44](=[O:45])([O:46][H:85])[O:47][P:48](=[O:49])([O:50][H:86])[O:51][H:87])([H:88])[H:89])([H:90])[C@:52]([O:53][H:91])([H:92])[C@:54]1([O:55][H:93])[H:94])([H:95])[H:96]>>[C:1]([C:2]([C@:3]([C:4]([H:56])([H:57])[H:58])([C@:5]([N:6]([C:22]([C@@:11]([N:10]([H:79])[H:80])([C:12]([C:13]1:[C:14]([H:69]):[N:15]([H:70]):[C:16]2:[C:17]([H:71]):[C:18]([H:72]):[C:19]([H:73]):[C:20]([H:74]):[C:21]:1:2)([H:75])[H:76])[H:78])=[O:23])[H:59])([C:7](=[O:8])[O:9][H:61])[H:62])[H:63])([H:64])[H:65])([H:66])([H:67])[H:68].[O:24]([P:44]([O:43][P:40]([O:39][C:38]([C@@:37]1([H:90])[O:36][C@:35]([N:34]2:[C:30]3:[N:29]:[C:28]([H:81]):[N:27]:[C:26]([N:25]([H:95])[H:96]):[C:31]:3:[N:32]:[C:33]:2[H:82])([H:83])[C@@:54]([O:55][H:93])([H:94])[C@@:52]1([O:53][H:91])[H:92])([H:88])[H:89])(=[O:41])[O:42][H:84])(=[O:45])[O:46][H:85])[H:77].[H][O:47][P:48](=[O:49])([O:50][H:86])[O:51][H:87]