SMIRKS
[H][N:1]([C:2]1:[C:3]([H:39]):[C:4]([H:40]):[C:5]([H:41]):[C:6]([H:42]):[C:7]:1[H:43])[H:44].[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])O[S:27](=[O:28])(=[O:29])[O:30][H:50])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[N:1]([C:2]1:[C:3]([H:39]):[C:4]([H:40]):[C:5]([H:41]):[C:6]([H:42]):[C:7]:1[H:43])([S:27](=[O:28])(=[O:29])[O:30][H:50])[H:44]
Derived Operators
EVODEX.1-F125 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M11 - Mass Difference
-427.02955
EVODEX.1-E758 - Reaction Operator E
[#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]-[#16:33](=[#8:34])(=[#8:35])-[#8:36])(-[H])-[H])(-[H])-[#6@](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#7:1](-[#6:2])(-[H:70])-[H]>>[#7:1](-[#6:2])(-[#16:33](=[#8:34])(=[#8:35])-[#8:36])-[H:70]
EVODEX.1-C483 - Reaction Operator C
[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#16:33])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#7:1]>>[#7:1]-[#16:33]
EVODEX.1-N593 - Reaction Operator N
[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#16:33](=[#8:34])(=[#8:35])-[#8:36])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#7:1](-[#6:2])-[H:70]>>[#7:1](-[#6:2])(-[#16:33](=[#8:34])(=[#8:35])-[#8:36])-[H:70]
EVODEX.1-Em572 - Reaction Operator Em
[#15]-[#8]-[#16:33](=[#8:34])(=[#8:35])-[#8:36].[H]-[#7:1]-[#6:2]>>[#7:1](-[#6:2])-[#16:33](=[#8:34])(=[#8:35])-[#8:36]
EVODEX.1-Nm518 - Reaction Operator Nm
[#15]-[#8]-[#16:33](=[#8:34])(=[#8:35])-[#8:36].[H]-[#7:1]-[#6:2]>>[#7:1](-[#6:2])-[#16:33](=[#8:34])(=[#8:35])-[#8:36]
Source Full Reactions
EVODEX.1-R4623
[H][N:1]([C:2]1:[C:3]([H:39]):[C:4]([H:40]):[C:5]([H:41]):[C:6]([H:42]):[C:7]:1[H:43])[H:44].[N:8]([C:9]1:[N:10]:[C:11]([H:46]):[N:12]:[C:13]2:[C:14]:1:[N:15]:[C:16]([H:47]):[N:17]:2[C@:18]1([H:48])[O:19][C@@:20]([C:21]([O:22][P:23](=[O:24])([O:25][H:49])[O:26][S:27](=[O:28])(=[O:29])[O:30][H:50])([H:51])[H:52])([H:53])[C@:31]([O:32][P:33](=[O:34])([O:35][H:54])[O:36][H:55])([H:56])[C@:37]1([O:38][H:57])[H:58])([H:59])[H:60]>>[H][O:26][P:23]([O:22][C:21]([C@@:20]1([H:53])[O:19][C@:18]([N:17]2:[C:13]3:[N:12]:[C:11]([H:46]):[N:10]:[C:9]([N:8]([H:59])[H:60]):[C:14]:3:[N:15]:[C:16]:2[H:47])([H:48])[C@@:37]([O:38][H:57])([H:58])[C@@:31]1([O:32][P:33](=[O:34])([O:35][H:54])[O:36][H:55])[H:56])([H:51])[H:52])(=[O:24])[O:25][H:49].[N:1]([C:2]1:[C:3]([H:39]):[C:4]([H:40]):[C:5]([H:41]):[C:6]([H:42]):[C:7]:1[H:43])([S:27](=[O:28])(=[O:29])[O:30][H:50])[H:44]