SMIRKS
[H][N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:66]):[N:6]([H:67]):[C:7]([H:68]):[N:8]:1)([H:69])[H:70])([C:9](=[O:10])[O:11][H:71])[H:72])[H:73].[N:24]([C:25]1:[N:26]:[C:27]([H:75]):[N:28]:[C:29]2:[C:30]:1:[N:31]:[C:32]([H:76]):[N:33]:2[C@:34]1([H:77])[O:35][C@@:36]([C:37]([O:38][P:39](=[O:40])([O:41][H:78])[O:42][P:43](=[O:44])([O:45][H:79])[O:46][P:47](=[O:48])([O:49][H:80])[O:50][H:81])([H:82])[H:83])([H:84])[C@:51]([O:52][H:85])([H:86])[C@:53]1([O:54][H:87])[H:88])([H:89])[H:90]>>[H]C1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:1]([C@@:2]([C:3]([C:4]2:[C:5]([H:66]):[N:6]([H:67]):[C:7]([H:68]):[N:8]:2)([H:69])[H:70])([C:9](=[O:10])[O:11][H:71])[H:72])[H:73])N([H])[H]):C([H]):C:1[H].[H]O[P:43]([O:42][P:39]([O:38][C:37]([C@@:36]1([H:84])[O:35][C@:34]([N:33]2:[C:29]3:[N:28]:[C:27]([H:75]):[N:26]:[C:25]([N:24]([H:89])[H:90]):[C:30]:3:[N:31]:[C:32]:2[H:76])([H:77])[C@@:53]([O:54][H:87])([H:88])[C@@:51]1([O:52][H:85])[H:86])([H:82])[H:83])(=[O:40])[O:41][H:78])(=[O:44])[O:45][H:79].[H][O:46][P:47](=[O:48])([O:49][H:80])[O:50][H:81]
Derived Operators
EVODEX.1-F194 - Elemental Balance
| O | 2 |
| C | 9 |
| N | 1 |
| H | 11 |
EVODEX.1-M126 - Mass Difference
165.07903
EVODEX.1-E892 - Reaction Operator E
[#7:1](-[#6@@:2])(-[H:56])-[H].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8:42]-[#15:43].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:69])-[#6@:49](-[#6@:30])(-[#8:50])-[H:71])>>[#7:1](-[#6@@:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])=[#8])-[H:56].([#8](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H].[#8:50]-[#6@:49](-[#6@:30])(-[H:71])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:69]).[#8:42](-[#15:43])-[H]
EVODEX.1-C843 - Reaction Operator C
[H]-[#7:1].([#15:39]-[#8:42].[#6@:47]-[#6@:49])>>[H]-[#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]-[#15:39].[#6@@:49]-[#6@@:47]).[H]-[#8:42]
EVODEX.1-N1054 - Reaction Operator N
[H]-[#7:1](-[#6@@:2])-[H:56].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8:42]-[#15:43].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:69])-[#6@:49](-[#6@:30])(-[#8:50])-[H:71])>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1](-[#6@@:2])-[H:56])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].([H]-[#8]-[#15:39](-[#8:38])(=[#8:40])-[#8:41].[#8:50]-[#6@:49](-[#6@:30])(-[H:71])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:69]).[H]-[#8:42]-[#15:43]
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-R7779
[N:12]([C@@:13]([C:14]([C:15]1:[C:16]([H:55]):[C:17]([H:56]):[C: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:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:66]):[N:6]([H:67]):[C:7]([H:68]):[N:8]:1)([H:69])[H:70])([C:9](=[O:10])[O:11][H:71])[H:72])[H:73].[N:24]([C:25]1:[N:26]:[C:27]([H:75]):[N:28]:[C:29]2:[C:30]:1:[N:31]:[C:32]([H:76]):[N:33]:2[C@:34]1([H:77])[O:35][C@@:36]([C:37]([O:38][P:39](=[O:40])([O:41][H:78])[O:42][P:43](=[O:44])([O:45][H:79])[O:46][P:47](=[O:48])([O:49][H:80])[O:50][H:81])([H:82])[H:83])([H:84])[C@:51]([O:52][H:85])([H:86])[C@:53]1([O:54][H:87])[H:88])([H:89])[H:90]>>[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:66]):[N:6]([H:67]):[C:7]([H:68]):[N:8]:1)([H:69])[H:70])([C:9](=[O:10])[O:11][H:71])[H:72])([C:21]([C@@:13]([N:12]([H:64])[H:65])([C:14]([C:15]1:[C:16]([H:55]):[C:17]([H:56]):[C:18]([H:57]):[C:19]([H:58]):[C:20]:1[H:59])([H:60])[H:61])[H:63])=[O:22])[H:73].[O:23]([P:43]([O:42][P:39]([O:38][C:37]([C@@:36]1([H:84])[O:35][C@:34]([N:33]2:[C:29]3:[N:28]:[C:27]([H:75]):[N:26]:[C:25]([N:24]([H:89])[H:90]):[C:30]:3:[N:31]:[C:32]:2[H:76])([H:77])[C@@:53]([O:54][H:87])([H:88])[C@@:51]1([O:52][H:85])[H:86])([H:82])[H:83])(=[O:40])[O:41][H:78])(=[O:44])[O:45][H:79])[H:62].[H][O:46][P:47](=[O:48])([O:49][H:80])[O:50][H:81]