SMIRKS
[H][N:7]([C@@:6]([C:5]([C:4]([C:2]([N:1]([H:74])[H:75])=[O:3])([H:72])[H:73])([H:70])[H:71])([C:8](=[O:9])[O:10][H:68])[H:69])[H:66].[N:24]([C:25]1:[N:26]:[C:27]([H:76]):[N:28]:[C:29]2:[C:30]:1:[N:31]:[C:32]([H:77]):[N:33]:2[C@:34]1([H:78])[O:35][C@@:36]([C:37]([O:38][P:39](=[O:40])([O:41][H:79])[O:42][P:43](=[O:44])([O:45][H:80])[O:46][P:47](=[O:48])([O:49][H:81])[O:50][H:82])([H:83])[H:84])([H:85])[C@:51]([O:52][H:86])([H:87])[C@:53]1([O:54][H:88])[H:89])([H:90])[H:91]>>[H]OC1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:7]([C@@:6]([C:5]([C:4]([C:2]([N:1]([H:74])[H:75])=[O:3])([H:72])[H:73])([H:70])[H:71])([C:8](=[O:9])[O:10][H:68])[H:69])[H:66])N([H])[H]):C([H]):C:1[H].[H]O[P:43]([O:42][P:39]([O:38][C:37]([C@@:36]1([H:85])[O:35][C@:34]([N:33]2:[C:29]3:[N:28]:[C:27]([H:76]):[N:26]:[C:25]([N:24]([H:90])[H:91]):[C:30]:3:[N:31]:[C:32]:2[H:77])([H:78])[C@@:53]([O:54][H:88])([H:89])[C@@:51]1([O:52][H:86])[H:87])([H:83])[H:84])(=[O:40])[O:41][H:79])(=[O:44])[O:45][H:80].[H][O:46][P:47](=[O:48])([O:49][H:81])[O:50][H:82]
Derived Operators
EVODEX.1-F88 - Elemental Balance
| O | 3 |
| C | 9 |
| N | 1 |
| H | 11 |
EVODEX.1-M61 - Mass Difference
181.07393
EVODEX.1-E657 - Reaction Operator E
([#8:37]-[#15:38](=[#8:39])(-[#8:40])-[#8:41]-[#15:42].[#8:47]-[#6@@:46](-[#6@@:31])(-[H:61])-[#6@:48](-[#6@:29])(-[#8:49])-[H:63]).[#7:1](-[#6:2])(-[H:69])-[H]>>[#7:1](-[#6:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])=[#8])-[H:69].([#8](-[#15:38](-[#8:37])(=[#8:39])-[#8:40])-[H].[#8:49]-[#6@:48](-[#6@:29])(-[H:63])-[#6@@:46](-[#6@@:31])(-[#8:47])-[H:61]).[#8:41](-[#15:42])-[H]
EVODEX.1-C813 - Reaction Operator C
[H]-[#7:1].([#15:40]-[#8:43].[#6@:48]-[#6@:50])>>[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].([H]-[#8]-[#15:40].[#6@@:50]-[#6@@:48]).[H]-[#8:43]
EVODEX.1-N1024 - Reaction Operator N
[H]-[#7:1](-[#6@@:2])-[H:57].([#8:39]-[#15:40](=[#8:41])(-[#8:42])-[#8:43]-[#15:44].[#8:49]-[#6@@:48](-[#6@@:33])(-[H:70])-[#6@:50](-[#6@:31])(-[#8:51])-[H:72])>>[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1](-[#6@@:2])-[H:57])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].([H]-[#8]-[#15:40](-[#8:39])(=[#8:41])-[#8:42].[#8:51]-[#6@:50](-[#6@:31])(-[H:72])-[#6@@:48](-[#6@@:33])(-[#8:49])-[H:70]).[H]-[#8:43]-[#15:44]
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-R7816
[N:11]([C@@:12]([C:13]([C:14]1:[C:15]([H:55]):[C:16]([H:56]):[C:17]([O:18][H:57]):[C:19]([H:58]):[C:20]:1[H:59])([H:60])[H:61])([C:21](=[O:22])[O:23][H:62])[H:63])([H:64])[H:65].[H][N:7]([C@@:6]([C:5]([C:4]([C:2]([N:1]([H:74])[H:75])=[O:3])([H:72])[H:73])([H:70])[H:71])([C:8](=[O:9])[O:10][H:68])[H:69])[H:66].[N:24]([C:25]1:[N:26]:[C:27]([H:76]):[N:28]:[C:29]2:[C:30]:1:[N:31]:[C:32]([H:77]):[N:33]:2[C@:34]1([H:78])[O:35][C@@:36]([C:37]([O:38][P:39](=[O:40])([O:41][H:79])[O:42][P:43](=[O:44])([O:45][H:80])[O:46][P:47](=[O:48])([O:49][H:81])[O:50][H:82])([H:83])[H:84])([H:85])[C@:51]([O:52][H:86])([H:87])[C@:53]1([O:54][H:88])[H:89])([H:90])[H:91]>>[N:1]([C:2](=[O:3])[C:4]([C:5]([C@:6]([N:7]([C:21]([C@@:12]([N:11]([H:64])[H:65])([C:13]([C:14]1:[C:15]([H:55]):[C:16]([H:56]):[C:17]([O:18][H:57]):[C:19]([H:58]):[C:20]:1[H:59])([H:60])[H:61])[H:63])=[O:22])[H:66])([C:8](=[O:9])[O:10][H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([H:74])[H:75].[O:23]([P:43]([O:42][P:39]([O:38][C:37]([C@@:36]1([H:85])[O:35][C@:34]([N:33]2:[C:29]3:[N:28]:[C:27]([H:76]):[N:26]:[C:25]([N:24]([H:90])[H:91]):[C:30]:3:[N:31]:[C:32]:2[H:77])([H:78])[C@@:53]([O:54][H:88])([H:89])[C@@:51]1([O:52][H:86])[H:87])([H:83])[H:84])(=[O:40])[O:41][H:79])(=[O:44])[O:45][H:80])[H:62].[H][O:46][P:47](=[O:48])([O:49][H:81])[O:50][H:82]