SMIRKS
[C:1]([C:2]([C:3]([H:58])([H:59])[H:60])([C:4]([C@:5]([N:6]([H:61])[H:62])([C:7](=[O:8])[O:9][H:63])[H:64])([H:65])[H:66])[H:67])([H:68])([H:69])[H:70]>>[H]OC(=O)[C@@]([H])(N([H])[C:7]([C@:5]([C:4]([C:2]([C:1]([H:68])([H:69])[H:70])([C:3]([H:58])([H:59])[H:60])[H:67])([H:65])[H:66])([N:6]([H:61])[H:62])[H:64])=[O:8])[C@]([H])(O[H])C([H])([H])[H].[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:9][H:63]
Derived Operators
EVODEX.1-F561 - Elemental Balance
| P | 2 |
| O | 12 |
| C | 14 |
| N | 6 |
| H | 22 |
EVODEX.1-M529 - Mass Difference
528.07726
EVODEX.1-E1384 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:108]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#8]-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:44](-[#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:108]
EVODEX.1-C947 - Reaction Operator C
[#6:7]-[#8:9]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H].[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])-[#8:9]
EVODEX.1-N1184 - Reaction Operator N
[#6:7](-[#6@:5])(=[#8:8])-[#8:9]-[H:63]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](-[#6@:5])=[#8:8])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H].[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])-[#8:9]-[H:63]
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-R7839
[H][N:14]([C@@:13]([C@@:11]([C:10]([H:55])([H:56])[H:57])([O:12][H:49])[H:54])([C:15](=[O:16])[O:17][H:52])[H:53])[H:50].[C:1]([C:2]([C:3]([H:58])([H:59])[H:60])([C:4]([C@:5]([N:6]([H:61])[H:62])([C:7](=[O:8])[O:9][H:63])[H:64])([H:65])[H:66])[H:67])([H:68])([H:69])[H:70].[N:18]([C:19]1:[N:20]:[C:21]([H:71]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:72]):[N:27]:2[C@:28]1([H:73])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:74])[O:36][P:37](=[O:38])([O:39][H:75])[O:40][P:41](=[O:42])([O:43][H:76])[O:44][H:77])([H:78])[H:79])([H:80])[C@:45]([O:46][H:81])([H:82])[C@:47]1([O:48][H:83])[H:84])([H:85])[H:86]>>[C:1]([C:2]([C:3]([H:58])([H:59])[H:60])([C:4]([C@:5]([N:6]([H:61])[H:62])([C:7](=[O:8])[N:14]([C@@:13]([C@@:11]([C:10]([H:55])([H:56])[H:57])([O:12][H:49])[H:54])([C:15](=[O:16])[O:17][H:52])[H:53])[H:50])[H:64])([H:65])[H:66])[H:67])([H:68])([H:69])[H:70].[H][O:40][P:41](=[O:42])([O:43][H:76])[O:44][H:77].[O:9]([P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:80])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:71]):[N:20]:[C:19]([N:18]([H:85])[H:86]):[C:24]:3:[N:25]:[C:26]:2[H:72])([H:73])[C@@:47]([O:48][H:83])([H:84])[C@@:45]1([O:46][H:81])[H:82])([H:78])[H:79])(=[O:34])[O:35][H:74])(=[O:38])[O:39][H:75])[H:63]