SMIRKS
[H][N:7]([C@@:6]([C:5]([C:4]([C:2]([N:1]([H:77])[H:78])=[O:3])([H:75])[H:76])([H:73])[H:74])([C:8](=[O:9])[O:10][H:71])[H:72])[H:69].[N:26]([C:27]1:[N:28]:[C:29]([H:79]):[N:30]:[C:31]2:[C:32]:1:[N:33]:[C:34]([H:80]):[N:35]:2[C@:36]1([H:81])[O:37][C@@:38]([C:39]([O:40][P:41](=[O:42])([O:43][H:82])[O:44][P:45](=[O:46])([O:47][H:83])[O:48][P:49](=[O:50])([O:51][H:84])[O:52][H:85])([H:86])[H:87])([H:88])[C@:53]([O:54][H:89])([H:90])[C@:55]1([O:56][H:91])[H:92])([H:93])[H:94]>>[H]C1:C([H]):C([H]):C2:C(:C:1[H]):C(C([H])([H])[C@@]([H])(C(=O)[N:7]([C@@:6]([C:5]([C:4]([C:2]([N:1]([H:77])[H:78])=[O:3])([H:75])[H:76])([H:73])[H:74])([C:8](=[O:9])[O:10][H:71])[H:72])[H:69])N([H])[H]):C([H]):N:2[H].[H]O[P:45]([O:44][P:41]([O:40][C:39]([C@@:38]1([H:88])[O:37][C@:36]([N:35]2:[C:31]3:[N:30]:[C:29]([H:79]):[N:28]:[C:27]([N:26]([H:93])[H:94]):[C:32]:3:[N:33]:[C:34]:2[H:80])([H:81])[C@@:55]([O:56][H:91])([H:92])[C@@:53]1([O:54][H:89])[H:90])([H:86])[H:87])(=[O:42])[O:43][H:82])(=[O:46])[O:47][H:83].[H][O:48][P:49](=[O:50])([O:51][H:84])[O:52][H:85]
Derived Operators
EVODEX.1-F89 - Elemental Balance
| O | 2 |
| C | 11 |
| N | 2 |
| H | 12 |
EVODEX.1-M107 - Mass Difference
204.08996
EVODEX.1-E660 - Reaction Operator E
[#7:1](-[#6@@:2])(-[H:59])-[H].([#8:41]-[#15:42](=[#8:43])(-[#8:44])-[#8:45]-[#15:46].[#8:51]-[#6@@:50](-[#6@@:35])(-[H:72])-[#6@:52](-[#6@:33])(-[#8:53])-[H:74])>>[#7:1](-[#6@@:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])-[H])=[#8])-[H:59].([#8](-[#15:42](-[#8:41])(=[#8:43])-[#8:44])-[H].[#8:53]-[#6@:52](-[#6@:33])(-[H:74])-[#6@@:50](-[#6@@:35])(-[#8:51])-[H:72]).[#8:45](-[#15:46])-[H]
EVODEX.1-C848 - Reaction Operator C
[H]-[#7:1].([#15:42]-[#8:45].[#6@:50]-[#6@:52])>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1])-[#7](-[H])-[H]):[#6](-[H]):[#7]:2-[H].([H]-[#8]-[#15:42].[#6@@:52]-[#6@@:50]).[H]-[#8:45]
EVODEX.1-N1059 - Reaction Operator N
[H]-[#7:1](-[#6@@:2])-[H:59].([#8:41]-[#15:42](=[#8:43])(-[#8:44])-[#8:45]-[#15:46].[#8:51]-[#6@@:50](-[#6@@:35])(-[H:72])-[#6@:52](-[#6@:33])(-[#8:53])-[H:74])>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1](-[#6@@:2])-[H:59])-[#7](-[H])-[H]):[#6](-[H]):[#7]:2-[H].([H]-[#8]-[#15:42](-[#8:41])(=[#8:43])-[#8:44].[#8:53]-[#6@:52](-[#6@:33])(-[H:74])-[#6@@:50](-[#6@@:35])(-[#8:51])-[H:72]).[H]-[#8:45]-[#15:46]
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-R7806
[N:11]([C@@:12]([C:13]([C:14]1:[C:15]([H:57]):[N:16]([H:58]):[C:17]2:[C:18]([H:59]):[C:19]([H:60]):[C:20]([H:61]):[C:21]([H:62]):[C:22]:1:2)([H:63])[H:64])([C:23](=[O:24])[O:25][H:65])[H:66])([H:67])[H:68].[H][N:7]([C@@:6]([C:5]([C:4]([C:2]([N:1]([H:77])[H:78])=[O:3])([H:75])[H:76])([H:73])[H:74])([C:8](=[O:9])[O:10][H:71])[H:72])[H:69].[N:26]([C:27]1:[N:28]:[C:29]([H:79]):[N:30]:[C:31]2:[C:32]:1:[N:33]:[C:34]([H:80]):[N:35]:2[C@:36]1([H:81])[O:37][C@@:38]([C:39]([O:40][P:41](=[O:42])([O:43][H:82])[O:44][P:45](=[O:46])([O:47][H:83])[O:48][P:49](=[O:50])([O:51][H:84])[O:52][H:85])([H:86])[H:87])([H:88])[C@:53]([O:54][H:89])([H:90])[C@:55]1([O:56][H:91])[H:92])([H:93])[H:94]>>[N:1]([C:2](=[O:3])[C:4]([C:5]([C@:6]([N:7]([C:23]([C@@:12]([N:11]([H:67])[H:68])([C:13]([C:14]1:[C:15]([H:57]):[N:16]([H:58]):[C:17]2:[C:18]([H:59]):[C:19]([H:60]):[C:20]([H:61]):[C:21]([H:62]):[C:22]:1:2)([H:63])[H:64])[H:66])=[O:24])[H:69])([C:8](=[O:9])[O:10][H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([H:77])[H:78].[O:25]([P:45]([O:44][P:41]([O:40][C:39]([C@@:38]1([H:88])[O:37][C@:36]([N:35]2:[C:31]3:[N:30]:[C:29]([H:79]):[N:28]:[C:27]([N:26]([H:93])[H:94]):[C:32]:3:[N:33]:[C:34]:2[H:80])([H:81])[C@@:55]([O:56][H:91])([H:92])[C@@:53]1([O:54][H:89])[H:90])([H:86])[H:87])(=[O:42])[O:43][H:82])(=[O:46])[O:47][H:83])[H:65].[H][O:48][P:49](=[O:50])([O:51][H:84])[O:52][H:85]