SMIRKS
[H][O:5][C:4]([C:3]([C:2]([C:1]([H:53])([H:54])[H:55])([H:51])[H:52])([H:49])[H:50])([C:6]([C:7]([C:8]([H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])[H:48].[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])O[S:28](=[O:29])(=[O:30])[O:31][H:60])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[C:1]([C:2]([C:3]([C:4]([O:5][S:28](=[O:29])(=[O:30])[O:31][H:60])([C:6]([C:7]([C:8]([H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])([H:54])[H:55]
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-E755 - 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]-[#16:37](=[#8:38])(=[#8:39])-[#8:40])(-[H])-[H])(-[H])-[#6@](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#6:7]-[#8:8]-[H]>>[#6:7]-[#8:8]-[#16:37](=[#8:38])(=[#8:39])-[#8:40]
EVODEX.1-C893 - 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]-[#16:20])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:32]>>[#16:20]-[#8:32]
EVODEX.1-N1115 - 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]-[#16:20](=[#8:21])(=[#8:22])-[#8:23])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:32]-[#6:33]>>[#16:20](=[#8:21])(=[#8:22])(-[#8:23])-[#8:32]-[#6:33]
EVODEX.1-Em571 - Reaction Operator Em
[#15]-[#8]-[#16:20](=[#8:21])(=[#8:22])-[#8:23].[H]-[#8:32]-[#6:33]>>[#16:20](=[#8:21])(=[#8:22])(-[#8:23])-[#8:32]-[#6:33]
EVODEX.1-Nm517 - Reaction Operator Nm
[#15]-[#8]-[#16:20](=[#8:21])(=[#8:22])-[#8:23].[H]-[#8:32]-[#6:33]>>[#16:20](=[#8:21])(=[#8:22])(-[#8:23])-[#8:32]-[#6:33]
Source Full Reactions
EVODEX.1-R4580
[H][O:5][C:4]([C:3]([C:2]([C:1]([H:53])([H:54])[H:55])([H:51])[H:52])([H:49])[H:50])([C:6]([C:7]([C:8]([H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])[H:48].[N:9]([C:10]1:[N:11]:[C:12]([H:56]):[N:13]:[C:14]2:[C:15]:1:[N:16]:[C:17]([H:57]):[N:18]:2[C@:19]1([H:58])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:59])[O:27][S:28](=[O:29])(=[O:30])[O:31][H:60])([H:61])[H:62])([H:63])[C@:32]([O:33][P:34](=[O:35])([O:36][H:64])[O:37][H:65])([H:66])[C@:38]1([O:39][H:67])[H:68])([H:69])[H:70]>>[C:1]([C:2]([C:3]([C:4]([O:5][S:28](=[O:29])(=[O:30])[O:31][H:60])([C:6]([C:7]([C:8]([H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])([H:54])[H:55].[H][O:27][P:24]([O:23][C:22]([C@@:21]1([H:63])[O:20][C@:19]([N:18]2:[C:14]3:[N:13]:[C:12]([H:56]):[N:11]:[C:10]([N:9]([H:69])[H:70]):[C:15]:3:[N:16]:[C:17]:2[H:57])([H:58])[C@@:38]([O:39][H:67])([H:68])[C@@:32]1([O:33][P:34](=[O:35])([O:36][H:64])[O:37][H:65])[H:66])([H:61])[H:62])(=[O:25])[O:26][H:59]