SMIRKS
[H]O[C:9]([C@:7]([C:2]([C:1]([H:58])([H:59])[H:60])([C:3]([C:4](=[O:5])[O:6][H:50])([H:51])[H:52])[H:57])([N:8]([H:53])[H:54])[H:56])=[O:10].[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:41][P:42](=[O:43])([O:44][H:73])[O:45][H:74]>>[H]OC(=O)[C@@]([H])(N([H])[C:9]([C@:7]([C:2]([C:1]([H:58])([H:59])[H:60])([C:3]([C:4](=[O:5])[O:6][H:50])([H:51])[H:52])[H:57])([N:8]([H:53])[H:54])[H:56])=[O:10])C([H])([H])S[H].[H][O:41][P:42](=[O:43])([O:44][H:73])[O:45][H:74]
Derived Operators
EVODEX.1-F464 - Elemental Balance
| P | -2 |
| O | -8 |
| C | -7 |
| S | 1 |
| N | -4 |
| H | -8 |
EVODEX.1-M445 - Mass Difference
-306.00973999999997
EVODEX.1-E1275 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#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])-[#8:74]-[#15:75])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[#16]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:74](-[#15:75])-[H]
EVODEX.1-C805 - Reaction Operator C
[H]-[#8]-[#6:42].[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])-[#8:74]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42])-[#6](-[H])(-[H])-[#16]-[H].[H]-[#8:74]
EVODEX.1-N1016 - Reaction Operator N
[H]-[#8]-[#6:42](-[#6@:40])=[#8:43].[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])-[#8:74]-[#15:75]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42](-[#6@:40])=[#8:43])-[#6](-[H])(-[H])-[#16]-[H].[H]-[#8:74]-[#15:75]
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-R7679
[C:1]([C:2]([C:3]([C:4](=[O:5])[O:6][H:50])([H:51])[H:52])([C@:7]([N:8]([H:53])[H:54])([C:9](=[O:10])[O:11][H:55])[H:56])[H:57])([H:58])([H:59])[H:60].[H][N:12]([C@@:13]([C:14]([S:15][H:61])([H:62])[H:63])([C:16](=[O:17])[O:18][H:64])[H:65])[H:66].[N:19]([C:20]1:[N:21]:[C:22]([H:68]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:69]):[N:28]:2[C@:29]1([H:70])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:71])[O:37][P:38](=[O:39])([O:40][H:72])[O:41][P:42](=[O:43])([O:44][H:73])[O:45][H:74])([H:75])[H:76])([H:77])[C@:46]([O:47][H:78])([H:79])[C@:48]1([O:49][H:80])[H:81])([H:82])[H:83]>>[C:1]([C:2]([C:3]([C:4](=[O:5])[O:6][H:50])([H:51])[H:52])([C@:7]([N:8]([H:53])[H:54])([C:9](=[O:10])[N:12]([C@@:13]([C:14]([S:15][H:61])([H:62])[H:63])([C:16](=[O:17])[O:18][H:64])[H:65])[H:66])[H:56])[H:57])([H:58])([H:59])[H:60].[O:11]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:77])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:68]):[N:21]:[C:20]([N:19]([H:82])[H:83]):[C:25]:3:[N:26]:[C:27]:2[H:69])([H:70])[C@@:48]([O:49][H:80])([H:81])[C@@:46]1([O:47][H:78])[H:79])([H:75])[H:76])(=[O:35])[O:36][H:71])(=[O:39])[O:40][H:72])[H:55].[H][O:41][P:42](=[O:43])([O:44][H:73])[O:45][H:74]