SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[P:11]([O:10][C:9]([C@@:8]1([H:53])[O:7][C@:6]([N:5]2:[C:4]([H:45]):[C:3]([H:44]):[C:2]([N:1]([H:58])[H:59]):[N:29]:[C:27]:2=[O:28])([H:46])[C@@:25]([O:26][H:56])([H:57])[C@@:23]1([O:24][H:54])[H:55])([H:51])[H:52])(=[O:12])[O:13][H:47].[H][O:32][P:31](=[O:30])([O:33][H:61])[O:34][C:35]([C@@:36]([O:37][H:62])([C@@:38]([O:39][H:63])([C@@:40]([O:41][H:64])([C:42]([O:43][H:65])([H:66])[H:67])[H:68])[H:69])[H:70])([H:71])[H:72]>>[N:1]([C:2]1:[C:3]([H:44]):[C:4]([H:45]):[N:5]([C@:6]2([H:46])[O:7][C@@:8]([C:9]([O:10][P:11](=[O:12])([O:13][H:47])[O:32][P:31](=[O:30])([O:33][H:61])[O:34][C:35]([C@@:36]([O:37][H:62])([C@@:38]([O:39][H:63])([C@@:40]([O:41][H:64])([C:42]([O:43][H:65])([H:66])[H:67])[H:68])[H:69])[H:70])([H:71])[H:72])([H:51])[H:52])([H:53])[C@:23]([O:24][H:54])([H:55])[C@:25]2([O:26][H:56])[H:57]):[C:27](=[O:28]):[N:29]:1)([H:58])[H:59]
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-R4436
[N:1]([C:2]1:[C:3]([H:44]):[C:4]([H:45]):[N:5]([C@:6]2([H:46])[O:7][C@@:8]([C:9]([O:10][P:11](=[O:12])([O:13][H:47])[O:14][P:15](=[O:16])([O:17][H:48])[O:18][P:19](=[O:20])([O:21][H:49])[O:22][H:50])([H:51])[H:52])([H:53])[C@:23]([O:24][H:54])([H:55])[C@:25]2([O:26][H:56])[H:57]):[C:27](=[O:28]):[N:29]:1)([H:58])[H:59].[H][O:32][P:31](=[O:30])([O:33][H:61])[O:34][C:35]([C@@:36]([O:37][H:62])([C@@:38]([O:39][H:63])([C@@:40]([O:41][H:64])([C:42]([O:43][H:65])([H:66])[H:67])[H:68])[H:69])[H:70])([H:71])[H:72]>>[N:1]([C:2]1:[C:3]([H:44]):[C:4]([H:45]):[N:5]([C@:6]2([H:46])[O:7][C@@:8]([C:9]([O:10][P:11](=[O:12])([O:13][H:47])[O:32][P:31](=[O:30])([O:33][H:61])[O:34][C:35]([C@@:36]([O:37][H:62])([C@@:38]([O:39][H:63])([C@@:40]([O:41][H:64])([C:42]([O:43][H:65])([H:66])[H:67])[H:68])[H:69])[H:70])([H:71])[H:72])([H:51])[H:52])([H:53])[C@:23]([O:24][H:54])([H:55])[C@:25]2([O:26][H:56])[H:57]):[C:27](=[O:28]):[N:29]:1)([H:58])[H:59].[H][O:14][P:15](=[O:16])([O:17][H:48])[O:18][P:19](=[O:20])([O:21][H:49])[O:22][H:50]