SMIRKS
[H][N:3]([C@@:2]([C:1]([H:53])([H:54])[H:55])([C:4](=[O:5])[O:6][H:51])[H:52])[H:49].[N:18]([C:19]1:[N:20]:[C:21]([H:56]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:57]):[N:27]:2[C@:28]1([H:58])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:59])[O:36][P:37](=[O:38])([O:39][H:60])[O:40][P:41](=[O:42])([O:43][H:61])[O:44][H:62])([H:63])[H:64])([H:65])[C@:45]([O:46][H:66])([H:67])[C@:47]1([O:48][H:68])[H:69])([H:70])[H:71]>>[H]C1:N:C(C([H])([H])[C@@]([H])(C(=O)[N:3]([C@@:2]([C:1]([H:53])([H:54])[H:55])([C:4](=[O:5])[O:6][H:51])[H:52])[H:49])N([H])[H]):C([H]):N:1[H].[H]O[P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:65])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:56]):[N:20]:[C:19]([N:18]([H:70])[H:71]):[C:24]:3:[N:25]:[C:26]:2[H:57])([H:58])[C@@:47]([O:48][H:68])([H:69])[C@@:45]1([O:46][H:66])[H:67])([H:63])[H:64])(=[O:34])[O:35][H:59])(=[O:38])[O:39][H:60].[H][O:40][P:41](=[O:42])([O:43][H:61])[O:44][H:62]
Derived Operators
EVODEX.1-F210 - Elemental Balance
| O | 2 |
| C | 6 |
| N | 3 |
| H | 9 |
EVODEX.1-M71 - Mass Difference
155.06957
EVODEX.1-E915 - Reaction Operator E
[#7:12](-[#6@@:13])(-[H:64])-[H].([#8:42]-[#15:43](=[#8:44])(-[#8:45])-[#8:46]-[#15:47].[#8:52]-[#6@@:51](-[#6@@:36])(-[H:86])-[#6@:53](-[#6@:34])(-[#8:54])-[H:88])>>[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6](-[H]):[#7]:1)(-[H])-[H])(-[#6](=[#8])-[#7:12](-[#6@@:13])-[H:64])-[H])(-[H])-[H].([#8](-[#15:43](-[#8:42])(=[#8:44])-[#8:45])-[H].[#8:54]-[#6@:53](-[#6@:34])(-[H:88])-[#6@@:51](-[#6@@:36])(-[#8:52])-[H:86]).[#8:46](-[#15:47])-[H]
EVODEX.1-C855 - Reaction Operator C
([#15:36]-[#8:39].[#6@:44]-[#6@:46]).[H]-[#7:1]>>[H]-[#6]1:[#7]:[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1])-[#7](-[H])-[H]):[#6](-[H]):[#7]:1-[H].([H]-[#8]-[#15:36].[#6@@:46]-[#6@@:44]).[H]-[#8:39]
EVODEX.1-N1066 - Reaction Operator N
([#8:35]-[#15:36](=[#8:37])(-[#8:38])-[#8:39]-[#15:40].[#8:45]-[#6@@:44](-[#6@@:29])(-[H:59])-[#6@:46](-[#6@:27])(-[#8:47])-[H:61]).[H]-[#7:1](-[#6:2])-[H:67]>>[H]-[#6]1:[#7]:[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1](-[#6:2])-[H:67])-[#7](-[H])-[H]):[#6](-[H]):[#7]:1-[H].([H]-[#8]-[#15:36](-[#8:35])(=[#8:37])-[#8:38].[#8:47]-[#6@:46](-[#6@:27])(-[H:61])-[#6@@:44](-[#6@@:29])(-[#8:45])-[H:59]).[H]-[#8:39]-[#15:40]
EVODEX.1-Em22 - Reaction Operator Em
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
EVODEX.1-Cm36 - Reaction Operator Cm
[H]-[#7:47].[#15:74]-[#8:77]>>[#6]-[#7:47].[#8]-[#15:74].[H]-[#8:77]
EVODEX.1-Nm22 - Reaction Operator Nm
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
Source Full Reactions
EVODEX.1-R7848
[H][N:3]([C@@:2]([C:1]([H:53])([H:54])[H:55])([C:4](=[O:5])[O:6][H:51])[H:52])[H:49].[N:18]([C:19]1:[N:20]:[C:21]([H:56]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:57]):[N:27]:2[C@:28]1([H:58])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:59])[O:36][P:37](=[O:38])([O:39][H:60])[O:40][P:41](=[O:42])([O:43][H:61])[O:44][H:62])([H:63])[H:64])([H:65])[C@:45]([O:46][H:66])([H:67])[C@:47]1([O:48][H:68])[H:69])([H:70])[H:71].[N:7]([C@@:8]([C:9]([C:10]1:[C:11]([H:72]):[N:12]([H:73]):[C:13]([H:74]):[N:14]:1)([H:75])[H:76])([C:15](=[O:16])[O:17][H:77])[H:78])([H:79])[H:80]>>[C:1]([C@:2]([N:3]([C:15]([C@@:8]([N:7]([H:79])[H:80])([C:9]([C:10]1:[C:11]([H:72]):[N:12]([H:73]):[C:13]([H:74]):[N:14]:1)([H:75])[H:76])[H:78])=[O:16])[H:49])([C:4](=[O:5])[O:6][H:51])[H:52])([H:53])([H:54])[H:55].[O:17]([P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:65])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:56]):[N:20]:[C:19]([N:18]([H:70])[H:71]):[C:24]:3:[N:25]:[C:26]:2[H:57])([H:58])[C@@:47]([O:48][H:68])([H:69])[C@@:45]1([O:46][H:66])[H:67])([H:63])[H:64])(=[O:34])[O:35][H:59])(=[O:38])[O:39][H:60])[H:77].[H][O:40][P:41](=[O:42])([O:43][H:61])[O:44][H:62]