SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[P:14]([O:13][C:12]([C@@:11]1([H:57])[O:10][C@:9]([N:8]2:[C:4]3:[N:3]:[C:2]([N:1]([H:63])[H:64]):[N:32]([H:62]):[C:30](=[O:31]):[C:5]:3:[N:6]:[C:7]:2[H:49])([H:50])[C@@:28]([O:29][H:60])([H:61])[C@@:26]1([O:27][H:58])[H:59])([H:55])[H:56])(=[O:15])[O:16][H:51].[H][O:35][P:34](=[O:33])([O:36][H:66])[O:37][C@:38]1([H:67])[O:39][C@:40]([C:41]([F:42])([H:68])[H:69])([H:70])[C@:43]([O:44][H:71])([H:72])[C@:45]([O:46][H:73])([H:74])[C@@:47]1([O:48][H:75])[H:76]>>[N:1]([C:2]1:[N:3]:[C:4]2:[C:5](:[N:6]:[C:7]([H:49]):[N:8]:2[C@:9]2([H:50])[O:10][C@@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:51])[O:35][P:34](=[O:33])([O:36][H:66])[O:37][C@:38]3([H:67])[O:39][C@:40]([C:41]([F:42])([H:68])[H:69])([H:70])[C@:43]([O:44][H:71])([H:72])[C@:45]([O:46][H:73])([H:74])[C@@:47]3([O:48][H:75])[H:76])([H:55])[H:56])([H:57])[C@:26]([O:27][H:58])([H:59])[C@:28]2([O:29][H:60])[H:61]):[C:30](=[O:31]):[N:32]:1[H:62])([H:63])[H:64]
Derived Operators
EVODEX.1-F111 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -4 |
EVODEX.1-M8 - Mass Difference
-177.94322
EVODEX.1-E698 - Reaction Operator E
[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#15:33]-[#8:34]-[H]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#15:33]
EVODEX.1-C165 - Reaction Operator C
([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:16].[#6@@:30]-[#6@@:28]).[H]-[#8:34]>>([#15:16]-[#8:34].[#6@:28]-[#6@:30])
EVODEX.1-N1235 - Reaction Operator N
([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:11](-[#8:10])(=[#8:12])-[#8:13].[#8:26]-[#6@:25](-[#6@:6])(-[H:57])-[#6@@:23](-[#6@@:8])(-[#8:24])-[H:55]).[H]-[#8:32]-[#15:31]>>([#8:10]-[#15:11](=[#8:12])(-[#8:13])-[#8:32]-[#15:31].[#8:24]-[#6@@:23](-[#6@@:8])(-[H:55])-[#6@:25](-[#6@:6])(-[#8:26])-[H:57])
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-R4415
[N:1]([C:2]1:[N:3]:[C:4]2:[C:5](:[N:6]:[C:7]([H:49]):[N:8]:2[C@:9]2([H:50])[O:10][C@@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:51])[O:17][P:18](=[O:19])([O:20][H:52])[O:21][P:22](=[O:23])([O:24][H:53])[O:25][H:54])([H:55])[H:56])([H:57])[C@:26]([O:27][H:58])([H:59])[C@:28]2([O:29][H:60])[H:61]):[C:30](=[O:31]):[N:32]:1[H:62])([H:63])[H:64].[H][O:35][P:34](=[O:33])([O:36][H:66])[O:37][C@:38]1([H:67])[O:39][C@:40]([C:41]([F:42])([H:68])[H:69])([H:70])[C@:43]([O:44][H:71])([H:72])[C@:45]([O:46][H:73])([H:74])[C@@:47]1([O:48][H:75])[H:76]>>[N:1]([C:2]1:[N:3]:[C:4]2:[C:5](:[N:6]:[C:7]([H:49]):[N:8]:2[C@:9]2([H:50])[O:10][C@@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:51])[O:35][P:34](=[O:33])([O:36][H:66])[O:37][C@:38]3([H:67])[O:39][C@:40]([C:41]([F:42])([H:68])[H:69])([H:70])[C@:43]([O:44][H:71])([H:72])[C@:45]([O:46][H:73])([H:74])[C@@:47]3([O:48][H:75])[H:76])([H:55])[H:56])([H:57])[C@:26]([O:27][H:58])([H:59])[C@:28]2([O:29][H:60])[H:61]):[C:30](=[O:31]):[N:32]:1[H:62])([H:63])[H:64].[H][O:17][P:18](=[O:19])([O:20][H:52])[O:21][P:22](=[O:23])([O:24][H:53])[O:25][H:54]