SMIRKS
[H][O:9][P:7]([O:6][C:5]([C:4]([C:2](=[C:1]([H:48])[H:49])[Br:3])([H:46])[H:47])([H:44])[H:45])(=[O:8])[O:10][H:43].[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[P:34](=[O:35])([O:36][H:55])[O:37][H:56]>>[C:1](=[C:2]([Br:3])[C:4]([C:5]([O:6][P:7](=[O:8])([O:9][P:34](=[O:35])([O:36][H:55])[O:37][H:56])[O:10][H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49]
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-E756 - Reaction Operator E
[#15:14]-[#8:16]-[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]-[#15:47](=[#8:48])(-[#8:49])-[#8:50])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#15:14]-[#8:16]-[#15:47](=[#8:48])(-[#8:49])-[#8:50]
EVODEX.1-C43 - Reaction Operator C
[H]-[#8:8].[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]-[#15:33]>>[#8:8]-[#15:33]
EVODEX.1-N1109 - Reaction Operator N
[H]-[#8:8]-[#15:6].[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]-[#15:33](=[#8:34])(-[#8:35])-[#8:36]>>[#15:6]-[#8:8]-[#15:33](=[#8:34])(-[#8:35])-[#8:36]
EVODEX.1-Em31 - Reaction Operator Em
[H]-[#8:27]-[#15:25].[#15]-[#8]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]>>[#15:25]-[#8:27]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]
EVODEX.1-Nm32 - Reaction Operator Nm
[H]-[#8:27]-[#15:25].[#15]-[#8]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]>>[#15:25]-[#8:27]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]
Source Full Reactions
EVODEX.1-R4269
[H][O:9][P:7]([O:6][C:5]([C:4]([C:2](=[C:1]([H:48])[H:49])[Br:3])([H:46])[H:47])([H:44])[H:45])(=[O:8])[O:10][H:43].[N:11]([C:12]1:[N:13]:[C:14]([H:50]):[N:15]:[C:16]2:[C:17]:1:[N:18]:[C:19]([H:51]):[N:20]:2[C@:21]1([H:52])[O:22][C@@:23]([C:24]([O:25][P:26](=[O:27])([O:28][H:53])[O:29][P:30](=[O:31])([O:32][H:54])[O:33][P:34](=[O:35])([O:36][H:55])[O:37][H:56])([H:57])[H:58])([H:59])[C@:38]([O:39][H:60])([H:61])[C@:40]1([O:41][H:62])[H:63])([H:64])[H:65]>>[C:1](=[C:2]([Br:3])[C:4]([C:5]([O:6][P:7](=[O:8])([O:9][P:34](=[O:35])([O:36][H:55])[O:37][H:56])[O:10][H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49].[H][O:33][P:30]([O:29][P:26]([O:25][C:24]([C@@:23]1([H:59])[O:22][C@:21]([N:20]2:[C:16]3:[N:15]:[C:14]([H:50]):[N:13]:[C:12]([N:11]([H:64])[H:65]):[C:17]:3:[N:18]:[C:19]:2[H:51])([H:52])[C@@:40]([O:41][H:62])([H:63])[C@@:38]1([O:39][H:60])[H:61])([H:57])[H:58])(=[O:27])[O:28][H:53])(=[O:31])[O:32][H:54]