SMIRKS
[N:9]([C@@:10]([C:11]([S:12][H:72])([H:73])[H:74])([C:13](=[O:14])[O:15][H:75])[H:76])([H:77])[H:78]>>[H]OC(=O)[C@@]([H])(N([H])[C:13]([C@@:10]([N:9]([H:77])[H:78])([C:11]([S:12][H:72])([H:73])[H:74])[H:76])=[O:14])[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:15][H:75]
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-R7835
[H][N:5]([C@@:4]([C@@:2]([C:1]([H:53])([H:54])[H:55])([O:3][H:47])[H:52])([C:6](=[O:7])[O:8][H:50])[H:51])[H:48].[N:16]([C:17]1:[N:18]:[C:19]([H:56]):[N:20]:[C:21]2:[C:22]:1:[N:23]:[C:24]([H:57]):[N:25]:2[C@:26]1([H:58])[O:27][C@@:28]([C:29]([O:30][P:31](=[O:32])([O:33][H:59])[O:34][P:35](=[O:36])([O:37][H:60])[O:38][P:39](=[O:40])([O:41][H:61])[O:42][H:62])([H:63])[H:64])([H:65])[C@:43]([O:44][H:66])([H:67])[C@:45]1([O:46][H:68])[H:69])([H:70])[H:71].[N:9]([C@@:10]([C:11]([S:12][H:72])([H:73])[H:74])([C:13](=[O:14])[O:15][H:75])[H:76])([H:77])[H:78]>>[C:1]([C@@:2]([O:3][H:47])([C@:4]([N:5]([C:13]([C@@:10]([N:9]([H:77])[H:78])([C:11]([S:12][H:72])([H:73])[H:74])[H:76])=[O:14])[H:48])([C:6](=[O:7])[O:8][H:50])[H:51])[H:52])([H:53])([H:54])[H:55].[O:15]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:65])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:56]):[N:18]:[C:17]([N:16]([H:70])[H:71]):[C:22]:3:[N:23]:[C:24]:2[H:57])([H:58])[C@@:45]([O:46][H:68])([H:69])[C@@:43]1([O:44][H:66])[H:67])([H:63])[H:64])(=[O:32])[O:33][H:59])(=[O:36])[O:37][H:60])[H:75].[H][O:38][P:39](=[O:40])([O:41][H:61])[O:42][H:62]