SMIRKS
[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:43][P:44](=[O:45])([O:46][H:66])[O:47][H:67].[H]O[C:18]([C@@:10]([N:9]([H:86])[H:87])([C:11]([C:12]1:[C:13]([H:77]):[C:14]([H:78]):[C:15]([H:79]):[C:16]([H:80]):[C:17]:1[H:81])([H:82])[H:83])[H:85])=[O:19]>>[H]OC(=O)[C@@]([H])(N([H])[C:18]([C@@:10]([N:9]([H:86])[H:87])([C:11]([C:12]1:[C:13]([H:77]):[C:14]([H:78]):[C:15]([H:79]):[C:16]([H:80]):[C:17]:1[H:81])([H:82])[H:83])[H:85])=[O:19])[C@]([H])(O[H])C([H])([H])[H].[H][O:43][P:44](=[O:45])([O:46][H:66])[O:47][H:67]
Derived Operators
EVODEX.1-F445 - Elemental Balance
| P | -2 |
| O | -7 |
| C | -6 |
| N | -4 |
| H | -6 |
EVODEX.1-M428 - Mass Difference
-307.97128000000004
EVODEX.1-E1254 - 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])-[#8:75]-[#15:76])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#8]-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:75](-[#15:76])-[H]
EVODEX.1-C841 - 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])-[#8:75]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:75]
EVODEX.1-N1052 - 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])-[#8:75]-[#15:76]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42](-[#6@:40])=[#8:43])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:75]-[#15:76]
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-R7785
[H][N:5]([C@@:4]([C@@:2]([C:1]([H:58])([H:59])[H:60])([O:3][H:52])[H:57])([C:6](=[O:7])[O:8][H:55])[H:56])[H:53].[N:21]([C:22]1:[N:23]:[C:24]([H:61]):[N:25]:[C:26]2:[C:27]:1:[N:28]:[C:29]([H:62]):[N:30]:2[C@:31]1([H:63])[O:32][C@@:33]([C:34]([O:35][P:36](=[O:37])([O:38][H:64])[O:39][P:40](=[O:41])([O:42][H:65])[O:43][P:44](=[O:45])([O:46][H:66])[O:47][H:67])([H:68])[H:69])([H:70])[C@:48]([O:49][H:71])([H:72])[C@:50]1([O:51][H:73])[H:74])([H:75])[H:76].[N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:77]):[C:14]([H:78]):[C:15]([H:79]):[C:16]([H:80]):[C:17]:1[H:81])([H:82])[H:83])([C:18](=[O:19])[O:20][H:84])[H:85])([H:86])[H:87]>>[C:1]([C@@:2]([O:3][H:52])([C@:4]([N:5]([C:18]([C@@:10]([N:9]([H:86])[H:87])([C:11]([C:12]1:[C:13]([H:77]):[C:14]([H:78]):[C:15]([H:79]):[C:16]([H:80]):[C:17]:1[H:81])([H:82])[H:83])[H:85])=[O:19])[H:53])([C:6](=[O:7])[O:8][H:55])[H:56])[H:57])([H:58])([H:59])[H:60].[O:20]([P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:70])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:61]):[N:23]:[C:22]([N:21]([H:75])[H:76]):[C:27]:3:[N:28]:[C:29]:2[H:62])([H:63])[C@@:50]([O:51][H:73])([H:74])[C@@:48]1([O:49][H:71])[H:72])([H:68])[H:69])(=[O:37])[O:38][H:64])(=[O:41])[O:42][H:65])[H:84].[H][O:43][P:44](=[O:45])([O:46][H:66])[O:47][H:67]