SMIRKS
[N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:75]):[C:13]([H:76]):[C:14]([O:15][H:77]):[C:16]([H:78]):[C:17]:1[H:79])([H:80])[H:81])([C:18](=[O:19])[O:20][H:82])[H:83])([H:84])[H:85]>>[H]OC(=O)[C@@]([H])(N([H])[C:18]([C@@:9]([N:8]([H:84])[H:85])([C:10]([C:11]1:[C:12]([H:75]):[C:13]([H:76]):[C:14]([O:15][H:77]):[C:16]([H:78]):[C:17]:1[H:79])([H:80])[H:81])[H:83])=[O:19])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:20][H:82]
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-R7843
[H][N:1]([C@@:2]([C:3]([O:4][H:52])([H:53])[H:54])([C:5](=[O:6])[O:7][H:55])[H:56])[H:57].[N:21]([C:22]1:[N:23]:[C:24]([H:59]):[N:25]:[C:26]2:[C:27]:1:[N:28]:[C:29]([H:60]):[N:30]:2[C@:31]1([H:61])[O:32][C@@:33]([C:34]([O:35][P:36](=[O:37])([O:38][H:62])[O:39][P:40](=[O:41])([O:42][H:63])[O:43][P:44](=[O:45])([O:46][H:64])[O:47][H:65])([H:66])[H:67])([H:68])[C@:48]([O:49][H:69])([H:70])[C@:50]1([O:51][H:71])[H:72])([H:73])[H:74].[N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:75]):[C:13]([H:76]):[C:14]([O:15][H:77]):[C:16]([H:78]):[C:17]:1[H:79])([H:80])[H:81])([C:18](=[O:19])[O:20][H:82])[H:83])([H:84])[H:85]>>[N:1]([C@@:2]([C:3]([O:4][H:52])([H:53])[H:54])([C:5](=[O:6])[O:7][H:55])[H:56])([C:18]([C@@:9]([N:8]([H:84])[H:85])([C:10]([C:11]1:[C:12]([H:75]):[C:13]([H:76]):[C:14]([O:15][H:77]):[C:16]([H:78]):[C:17]:1[H:79])([H:80])[H:81])[H:83])=[O:19])[H:57].[O:20]([P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:68])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:59]):[N:23]:[C:22]([N:21]([H:73])[H:74]):[C:27]:3:[N:28]:[C:29]:2[H:60])([H:61])[C@@:50]([O:51][H:71])([H:72])[C@@:48]1([O:49][H:69])[H:70])([H:66])[H:67])(=[O:37])[O:38][H:62])(=[O:41])[O:42][H:63])[H:82].[H][O:43][P:44](=[O:45])([O:46][H:64])[O:47][H:65]