SMIRKS
[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])O[S:20](=[O:21])(=[O:22])[O:23][H:54])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:32][C:33]1:[C:34]([Cl:35]):[C:36]([H:65]):[C:37]([C:38]2:[C:39]([H:66]):[C:40]([H:67]):[C:41]([Cl:42]):[C:43]([Cl:44]):[C:45]:2[H:68]):[C:46]([Cl:47]):[C:48]:1[Cl:49]>>[S:20](=[O:21])(=[O:22])([O:23][H:54])[O:32][C:33]1:[C:34]([Cl:35]):[C:36]([H:65]):[C:37]([C:38]2:[C:39]([H:66]):[C:40]([H:67]):[C:41]([Cl:42]):[C:43]([Cl:44]):[C:45]:2[H:68]):[C:46]([Cl:47]):[C:48]:1[Cl: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-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-R4634
[N:1]([C:2]1:[N:3]:[C:4]([H:50]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:51]):[N:10]:2[C@:11]1([H:52])[O:12][C@@:13]([C:14]([O:15][P:16](=[O:17])([O:18][H:53])[O:19][S:20](=[O:21])(=[O:22])[O:23][H:54])([H:55])[H:56])([H:57])[C@:24]([O:25][P:26](=[O:27])([O:28][H:58])[O:29][H:59])([H:60])[C@:30]1([O:31][H:61])[H:62])([H:63])[H:64].[H][O:32][C:33]1:[C:34]([Cl:35]):[C:36]([H:65]):[C:37]([C:38]2:[C:39]([H:66]):[C:40]([H:67]):[C:41]([Cl:42]):[C:43]([Cl:44]):[C:45]:2[H:68]):[C:46]([Cl:47]):[C:48]:1[Cl:49]>>[H][O:19][P:16]([O:15][C:14]([C@@:13]1([H:57])[O:12][C@:11]([N:10]2:[C:6]3:[N:5]:[C:4]([H:50]):[N:3]:[C:2]([N:1]([H:63])[H:64]):[C:7]:3:[N:8]:[C:9]:2[H:51])([H:52])[C@@:30]([O:31][H:61])([H:62])[C@@:24]1([O:25][P:26](=[O:27])([O:28][H:58])[O:29][H:59])[H:60])([H:55])[H:56])(=[O:17])[O:18][H:53].[S:20](=[O:21])(=[O:22])([O:23][H:54])[O:32][C:33]1:[C:34]([Cl:35]):[C:36]([H:65]):[C:37]([C:38]2:[C:39]([H:66]):[C:40]([H:67]):[C:41]([Cl:42]):[C:43]([Cl:44]):[C:45]:2[H:68]):[C:46]([Cl:47]):[C:48]:1[Cl:49]