SMIRKS
[H][N:5]([C@@:4]([C:3]([C:2]#[N:1])([H:54])[H:55])([C:6](=[O:7])[O:8][H:52])[H:53])[H:50].[N:9]([C@@:10]([C:11]([C:12]([C:13](=[O:14])[O:15][H:72])([H:73])[H:74])([H:75])[H:76])([C:16](=[O:17])[O:18][H:77])[H:78])([H:79])[H:80]>>[N:1]#[C:2][C:3]([C@:4]([N:5]([C:13]([C:12]([C:11]([C@:10]([N:9]([H:79])[H:80])([C:16](=[O:17])[O:18][H:77])[H:78])([H:75])[H:76])([H:73])[H:74])=[O:14])[H:50])([C:6](=[O:7])[O:8][H:52])[H:53])([H:54])[H:55].[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:15][H:72]
Derived Operators
EVODEX.1-F112 - Elemental Balance
| P | 2 |
| O | 9 |
| C | 10 |
| N | 5 |
| H | 13 |
EVODEX.1-M32 - Mass Difference
409.01899
EVODEX.1-E720 - Reaction Operator E
[#7:11]-[#6@@:12](-[#6:13]-[#6:14]-[#6:15](=[#8:16])-[#8:17]-[H:52])(-[#6:18])-[H:58].[#7:1](-[#6:2])(-[H:70])-[H]>>[#7:1](-[#6:2])(-[#6:15](-[#6:14]-[#6:13]-[#6@:12](-[#7:11])(-[#6:18])-[H:58])=[#8:16])-[H:70].[#8:17](-[#15](-[#8]-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7]:[#6](-[#7](-[H])-[H]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H])(=[#8])-[#8]-[H])-[H:52]
EVODEX.1-C1154 - Reaction Operator C
([#6:32]-[#8:34].[#6@:20]).[H]-[#7:9]-[#6@@:8]>>([#7:9](-[#6@:8])-[#6:32].[#6@@:20]).[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])-[#8:34]
EVODEX.1-N1888 - Reaction Operator N
[H]-[#7:5](-[#6@@:4](-[#6:3])(-[#6:6])-[H:53])-[H:50].[#7:9]-[#6@@:10](-[#6:11]-[#6:12]-[#6:13](=[#8:14])-[#8:15]-[H:72])(-[#6:16])-[H:78]>>[#6:3]-[#6@:4](-[#7:5](-[#6:13](-[#6:12]-[#6:11]-[#6@:10](-[#7:9])(-[#6:16])-[H:78])=[#8:14])-[H:50])(-[#6:6])-[H:53].[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]-[H:72]
EVODEX.1-Em41 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:49]-[#6:48]>>[#6:40]-[#6:42](=[#8:43])-[#7:49]-[#6:48].[#8]-[#15](=[#8])(-[#8])-[#8:44]
EVODEX.1-Nm46 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:49]-[#6:48]>>[#6:40]-[#6:42](=[#8:43])-[#7:49]-[#6:48].[#8]-[#15](=[#8])(-[#8])-[#8:44]
Source Full Reactions
EVODEX.1-R7668
[H][N:5]([C@@:4]([C:3]([C:2]#[N:1])([H:54])[H:55])([C:6](=[O:7])[O:8][H:52])[H:53])[H:50].[N:19]([C:20]1:[N:21]:[C:22]([H:56]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:57]):[N:28]:2[C@:29]1([H:58])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:59])[O:37][P:38](=[O:39])([O:40][H:60])[O:41][P:42](=[O:43])([O:44][H:61])[O:45][H:62])([H:63])[H:64])([H:65])[C@:46]([O:47][H:66])([H:67])[C@:48]1([O:49][H:68])[H:69])([H:70])[H:71].[N:9]([C@@:10]([C:11]([C:12]([C:13](=[O:14])[O:15][H:72])([H:73])[H:74])([H:75])[H:76])([C:16](=[O:17])[O:18][H:77])[H:78])([H:79])[H:80]>>[N:1]#[C:2][C:3]([C@:4]([N:5]([C:13]([C:12]([C:11]([C@:10]([N:9]([H:79])[H:80])([C:16](=[O:17])[O:18][H:77])[H:78])([H:75])[H:76])([H:73])[H:74])=[O:14])[H:50])([C:6](=[O:7])[O:8][H:52])[H:53])([H:54])[H:55].[O:15]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:65])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:56]):[N:21]:[C:20]([N:19]([H:70])[H:71]):[C:25]:3:[N:26]:[C:27]:2[H:57])([H:58])[C@@:48]([O:49][H:68])([H:69])[C@@:46]1([O:47][H:66])[H:67])([H:63])[H:64])(=[O:35])[O:36][H:59])(=[O:39])[O:40][H:60])[H:72].[H][O:41][P:42](=[O:43])([O:44][H:61])[O:45][H:62]