SMIRKS
[N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:77]):[N:13]([H:78]):[C:14]2:[C:15]([H:79]):[C:16]([H:80]):[C:17]([H:81]):[C:18]([H:82]):[C:19]:1:2)([H:83])[H:84])([C:20](=[O:21])[O:22][H:85])[H:86])([H:87])[H:88]>>[H]OC(=O)[C@@]([H])(N([H])[C:20]([C@@:9]([N:8]([H:87])[H:88])([C:10]([C:11]1:[C:12]([H:77]):[N:13]([H:78]):[C:14]2:[C:15]([H:79]):[C:16]([H:80]):[C:17]([H:81]):[C:18]([H:82]):[C:19]:1:2)([H:83])[H:84])[H:86])=[O:21])C([H])([H])O[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:22][H:85]
Derived Operators
EVODEX.1-F562 - Elemental Balance
| P | 2 |
| O | 12 |
| C | 13 |
| N | 6 |
| H | 20 |
EVODEX.1-M530 - Mass Difference
514.0616
EVODEX.1-E1385 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:107]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6](-[#6](-[#8]-[H])(-[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:107]
EVODEX.1-C837 - Reaction Operator C
[#6:18]-[#8:20]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:18])-[#6](-[H])(-[H])-[#8]-[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])-[#8:20]
EVODEX.1-N1048 - Reaction Operator N
[#6:18](-[#6@@:9])(=[#8:19])-[#8:20]-[H:82]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:18](-[#6@@:9])=[#8:19])-[#6](-[H])(-[H])-[#8]-[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])-[#8:20]-[H:82]
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-R7812
[H][N:1]([C@@:2]([C:3]([O:4][H:54])([H:55])[H:56])([C:5](=[O:6])[O:7][H:57])[H:58])[H:59].[N:23]([C:24]1:[N:25]:[C:26]([H:61]):[N:27]:[C:28]2:[C:29]:1:[N:30]:[C:31]([H:62]):[N:32]:2[C@:33]1([H:63])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:64])[O:41][P:42](=[O:43])([O:44][H:65])[O:45][P:46](=[O:47])([O:48][H:66])[O:49][H:67])([H:68])[H:69])([H:70])[C@:50]([O:51][H:71])([H:72])[C@:52]1([O:53][H:73])[H:74])([H:75])[H:76].[N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:77]):[N:13]([H:78]):[C:14]2:[C:15]([H:79]):[C:16]([H:80]):[C:17]([H:81]):[C:18]([H:82]):[C:19]:1:2)([H:83])[H:84])([C:20](=[O:21])[O:22][H:85])[H:86])([H:87])[H:88]>>[N:1]([C@@:2]([C:3]([O:4][H:54])([H:55])[H:56])([C:5](=[O:6])[O:7][H:57])[H:58])([C:20]([C@@:9]([N:8]([H:87])[H:88])([C:10]([C:11]1:[C:12]([H:77]):[N:13]([H:78]):[C:14]2:[C:15]([H:79]):[C:16]([H:80]):[C:17]([H:81]):[C:18]([H:82]):[C:19]:1:2)([H:83])[H:84])[H:86])=[O:21])[H:59].[O:22]([P:42]([O:41][P:38]([O:37][C:36]([C@@:35]1([H:70])[O:34][C@:33]([N:32]2:[C:28]3:[N:27]:[C:26]([H:61]):[N:25]:[C:24]([N:23]([H:75])[H:76]):[C:29]:3:[N:30]:[C:31]:2[H:62])([H:63])[C@@:52]([O:53][H:73])([H:74])[C@@:50]1([O:51][H:71])[H:72])([H:68])[H:69])(=[O:39])[O:40][H:64])(=[O:43])[O:44][H:65])[H:85].[H][O:45][P:46](=[O:47])([O:48][H:66])[O:49][H:67]