SMIRKS
[H][N:7]([C@@:6]([C:5]([C:4]([C:2]([N:1]([H:70])[H:71])=[O:3])([H:68])[H:69])([H:66])[H:67])([C:8](=[O:9])[O:10][H:64])[H:65])[H:62].[N:22]([C:23]1:[N:24]:[C:25]([H:72]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:73]):[N:31]:2[C@:32]1([H:74])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:75])[O:40][P:41](=[O:42])([O:43][H:76])[O:44][P:45](=[O:46])([O:47][H:77])[O:48][H:78])([H:79])[H:80])([H:81])[C@:49]([O:50][H:82])([H:83])[C@:51]1([O:52][H:84])[H:85])([H:86])[H:87]>>[H]C1:N:C(C([H])([H])[C@@]([H])(C(=O)[N:7]([C@@:6]([C:5]([C:4]([C:2]([N:1]([H:70])[H:71])=[O:3])([H:68])[H:69])([H:66])[H:67])([C:8](=[O:9])[O:10][H:64])[H:65])[H:62])N([H])[H]):C([H]):N:1[H].[H]O[P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:81])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:72]):[N:24]:[C:23]([N:22]([H:86])[H:87]):[C:28]:3:[N:29]:[C:30]:2[H:73])([H:74])[C@@:51]([O:52][H:84])([H:85])[C@@:49]1([O:50][H:82])[H:83])([H:79])[H:80])(=[O:38])[O:39][H:75])(=[O:42])[O:43][H:76].[H][O:44][P:45](=[O:46])([O:47][H:77])[O:48][H:78]
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-R7858
[N:11]([C@@:12]([C:13]([C:14]1:[C:15]([H:53]):[N:16]([H:54]):[C:17]([H:55]):[N:18]:1)([H:56])[H:57])([C:19](=[O:20])[O:21][H:58])[H:59])([H:60])[H:61].[H][N:7]([C@@:6]([C:5]([C:4]([C:2]([N:1]([H:70])[H:71])=[O:3])([H:68])[H:69])([H:66])[H:67])([C:8](=[O:9])[O:10][H:64])[H:65])[H:62].[N:22]([C:23]1:[N:24]:[C:25]([H:72]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:73]):[N:31]:2[C@:32]1([H:74])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:75])[O:40][P:41](=[O:42])([O:43][H:76])[O:44][P:45](=[O:46])([O:47][H:77])[O:48][H:78])([H:79])[H:80])([H:81])[C@:49]([O:50][H:82])([H:83])[C@:51]1([O:52][H:84])[H:85])([H:86])[H:87]>>[N:1]([C:2](=[O:3])[C:4]([C:5]([C@:6]([N:7]([C:19]([C@@:12]([N:11]([H:60])[H:61])([C:13]([C:14]1:[C:15]([H:53]):[N:16]([H:54]):[C:17]([H:55]):[N:18]:1)([H:56])[H:57])[H:59])=[O:20])[H:62])([C:8](=[O:9])[O:10][H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71].[O:21]([P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:81])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:72]):[N:24]:[C:23]([N:22]([H:86])[H:87]):[C:28]:3:[N:29]:[C:30]:2[H:73])([H:74])[C@@:51]([O:52][H:84])([H:85])[C@@:49]1([O:50][H:82])[H:83])([H:79])[H:80])(=[O:38])[O:39][H:75])(=[O:42])[O:43][H:76])[H:58].[H][O:44][P:45](=[O:46])([O:47][H:77])[O:48][H:78]