SMIRKS
[H]O[C:22]([C@@:13]([N:12]([H:65])[H:66])([C:14]([C:15]1:[C:16]([H:56]):[C:17]([H:57]):[C:18]([O:19][H:58]):[C:20]([H:59]):[C:21]:1[H:60])([H:61])[H:62])[H:64])=[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:81])[O:51][H:82]>>[H]OC(=O)[C@@]([H])(N([H])[C:22]([C@@:13]([N:12]([H:65])[H:66])([C:14]([C:15]1:[C:16]([H:56]):[C:17]([H:57]):[C:18]([O:19][H:58]):[C:20]([H:59]):[C:21]:1[H:60])([H:61])[H:62])[H:64])=[O:23])C([H])([H])C1:N:C([H]):N([H]):C:1[H].[H][O:47][P:48](=[O:49])([O:50][H:81])[O:51][H:82]
Derived Operators
EVODEX.1-F555 - Elemental Balance
| P | -2 |
| O | -8 |
| C | -4 |
| N | -2 |
| H | -6 |
EVODEX.1-M172 - Mass Difference
-271.95998000000003
EVODEX.1-E1377 - Reaction Operator E
[#6:8](-[#6@:6])(=[#8:9])-[#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])-[#8:44]-[#15:45])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:8](-[#6@:6])(=[#8:9])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6](-[H]):[#7]:1)(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:44](-[#15:45])-[H]
EVODEX.1-C793 - Reaction Operator C
[H]-[#8]-[#6:8].[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])-[#8:44]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:8])-[#6](-[H])(-[H])-[#6]1:[#7]:[#6](-[H]):[#7](-[H]):[#6]:1-[H].[H]-[#8:44]
EVODEX.1-N1004 - Reaction Operator N
[H]-[#8]-[#6:8](-[#6@:6])=[#8:9].[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])-[#8:44]-[#15:45]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:8](-[#6@:6])=[#8:9])-[#6](-[H])(-[H])-[#6]1:[#7]:[#6](-[H]):[#7](-[H]):[#6]:1-[H].[H]-[#8:44]-[#15:45]
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-R7817
[N:12]([C@@:13]([C:14]([C:15]1:[C:16]([H:56]):[C:17]([H:57]):[C:18]([O:19][H:58]):[C:20]([H:59]):[C:21]:1[H:60])([H:61])[H:62])([C:22](=[O:23])[O:24][H:63])[H:64])([H:65])[H:66].[H][N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:67]):[N:6]([H:68]):[C:7]([H:69]):[N:8]:1)([H:70])[H:71])([C:9](=[O:10])[O:11][H:72])[H:73])[H:74].[N:25]([C:26]1:[N:27]:[C:28]([H:76]):[N:29]:[C:30]2:[C:31]:1:[N:32]:[C:33]([H:77]):[N:34]:2[C@:35]1([H:78])[O:36][C@@:37]([C:38]([O:39][P:40](=[O:41])([O:42][H:79])[O:43][P:44](=[O:45])([O:46][H:80])[O:47][P:48](=[O:49])([O:50][H:81])[O:51][H:82])([H:83])[H:84])([H:85])[C@:52]([O:53][H:86])([H:87])[C@:54]1([O:55][H:88])[H:89])([H:90])[H:91]>>[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:67]):[N:6]([H:68]):[C:7]([H:69]):[N:8]:1)([H:70])[H:71])([C:9](=[O:10])[O:11][H:72])[H:73])([C:22]([C@@:13]([N:12]([H:65])[H:66])([C:14]([C:15]1:[C:16]([H:56]):[C:17]([H:57]):[C:18]([O:19][H:58]):[C:20]([H:59]):[C:21]:1[H:60])([H:61])[H:62])[H:64])=[O:23])[H:74].[O:24]([P:44]([O:43][P:40]([O:39][C:38]([C@@:37]1([H:85])[O:36][C@:35]([N:34]2:[C:30]3:[N:29]:[C:28]([H:76]):[N:27]:[C:26]([N:25]([H:90])[H:91]):[C:31]:3:[N:32]:[C:33]:2[H:77])([H:78])[C@@:54]([O:55][H:88])([H:89])[C@@:52]1([O:53][H:86])[H:87])([H:83])[H:84])(=[O:41])[O:42][H:79])(=[O:45])[O:46][H:80])[H:63].[H][O:47][P:48](=[O:49])([O:50][H:81])[O:51][H:82]