SMIRKS
[O:1]=[N+:2]([O-:3])[C:4]1:[C:5]([H:44]):[C:6]([H:45]):[C:7]([O:8][P:9](=[O:10])([O:11][H:46])[O:12][H:47]):[C:13]([H:48]):[C:14]:1[H:49]>>[H][O:8][C:7]1:[C:6]([H:45]):[C:5]([H:44]):[C:4]([N+:2](=[O:1])[O-:3]):[C:14]([H:49]):[C:13]:1[H:48].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):C([H]):C(=O):N([H]):C:2=O)O[C@]1([H])C([H])([H])O[P:9](=[O:10])([O:11][H:46])[O:12][H:47]
Derived Operators
EVODEX.1-F69 - Elemental Balance
| C | 9 |
| O | 6 |
| N | 2 |
| H | 12 |
EVODEX.1-M216 - Mass Difference
244.06956
EVODEX.1-E616 - Reaction Operator E
[#8:1]=[#15:2](-[#8:3])(-[#8:4])-[#8:5]-[#6:6]>>[#8:1]=[#15:2](-[#8:3])(-[#8:4])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H].[#8:5](-[#6:6])-[H]
EVODEX.1-C992 - Reaction Operator C
[#15:2]-[#8:5]>>[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15:2].[H]-[#8:5]
EVODEX.1-N1228 - Reaction Operator N
[#8:1]=[#15:2](-[#8:3])(-[#8:4])-[#8:5]-[#6:6]>>[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15:2](=[#8:1])(-[#8:3])-[#8:4].[H]-[#8:5]-[#6:6]
EVODEX.1-Em64 - Reaction Operator Em
[#6:2]-[#8:4]-[#15:5](=[#8:6])(-[#8:7])-[#8:8]>>[H]-[#8:4]-[#6:2].[#6]-[#8]-[#15:5](=[#8:6])(-[#8:7])-[#8:8]
EVODEX.1-Nm77 - Reaction Operator Nm
[#6:2]-[#8:4]-[#15:5](=[#8:6])(-[#8:7])-[#8:8]>>[H]-[#8:4]-[#6:2].[#6]-[#8]-[#15:5](=[#8:6])(-[#8:7])-[#8:8]
Source Full Reactions
EVODEX.1-R4136
[H][O:24][C:23]([C@@:22]1([H:38])[O:21][C@:20]([N:19]2:[C:18]([H:33]):[C:17]([H:32]):[C:16](=[O:15]):[N:31]([H:43]):[C:29]:2=[O:30])([H:34])[C@@:27]([O:28][H:41])([H:42])[C@@:25]1([O:26][H:39])[H:40])([H:36])[H:37].[O:1]=[N+:2]([O-:3])[C:4]1:[C:5]([H:44]):[C:6]([H:45]):[C:7]([O:8][P:9](=[O:10])([O:11][H:46])[O:12][H:47]):[C:13]([H:48]):[C:14]:1[H:49]>>[H][O:8][C:7]1:[C:6]([H:45]):[C:5]([H:44]):[C:4]([N+:2](=[O:1])[O-:3]):[C:14]([H:49]):[C:13]:1[H:48].[P:9](=[O:10])([O:11][H:46])([O:12][H:47])[O:24][C:23]([C@@:22]1([H:38])[O:21][C@:20]([N:19]2:[C:18]([H:33]):[C:17]([H:32]):[C:16](=[O:15]):[N:31]([H:43]):[C:29]:2=[O:30])([H:34])[C@@:27]([O:28][H:41])([H:42])[C@@:25]1([O:26][H:39])[H:40])([H:36])[H:37]