SMIRKS
[H][N:3]([C@@:2]([C:1]([H:57])([H:58])[H:59])([C:4](=[O:5])[O:6][H:55])[H:56])[H:53].[N:22]([C:23]1:[N:24]:[C:25]([H:60]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:61]):[N:31]:2[C@:32]1([H:62])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:63])[O:40][P:41](=[O:42])([O:43][H:64])[O:44][P:45](=[O:46])([O:47][H:65])[O:48][H:66])([H:67])[H:68])([H:69])[C@:49]([O:50][H:70])([H:71])[C@:51]1([O:52][H:72])[H:73])([H:74])[H:75]>>[H]C1:C([H]):C([H]):C2:C(:C:1[H]):C(C([H])([H])[C@@]([H])(C(=O)[N:3]([C@@:2]([C:1]([H:57])([H:58])[H:59])([C:4](=[O:5])[O:6][H:55])[H:56])[H:53])N([H])[H]):C([H]):N:2[H].[H]O[P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:69])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:60]):[N:24]:[C:23]([N:22]([H:74])[H:75]):[C:28]:3:[N:29]:[C:30]:2[H:61])([H:62])[C@@:51]([O:52][H:72])([H:73])[C@@:49]1([O:50][H:70])[H:71])([H:67])[H:68])(=[O:38])[O:39][H:63])(=[O:42])[O:43][H:64].[H][O:44][P:45](=[O:46])([O:47][H:65])[O:48][H:66]
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-R7802
[H][N:3]([C@@:2]([C:1]([H:57])([H:58])[H:59])([C:4](=[O:5])[O:6][H:55])[H:56])[H:53].[N:22]([C:23]1:[N:24]:[C:25]([H:60]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:61]):[N:31]:2[C@:32]1([H:62])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:63])[O:40][P:41](=[O:42])([O:43][H:64])[O:44][P:45](=[O:46])([O:47][H:65])[O:48][H:66])([H:67])[H:68])([H:69])[C@:49]([O:50][H:70])([H:71])[C@:51]1([O:52][H:72])[H:73])([H:74])[H:75].[N:7]([C@@:8]([C:9]([C:10]1:[C:11]([H:76]):[N:12]([H:77]):[C:13]2:[C:14]([H:78]):[C:15]([H:79]):[C:16]([H:80]):[C:17]([H:81]):[C:18]:1:2)([H:82])[H:83])([C:19](=[O:20])[O:21][H:84])[H:85])([H:86])[H:87]>>[C:1]([C@:2]([N:3]([C:19]([C@@:8]([N:7]([H:86])[H:87])([C:9]([C:10]1:[C:11]([H:76]):[N:12]([H:77]):[C:13]2:[C:14]([H:78]):[C:15]([H:79]):[C:16]([H:80]):[C:17]([H:81]):[C:18]:1:2)([H:82])[H:83])[H:85])=[O:20])[H:53])([C:4](=[O:5])[O:6][H:55])[H:56])([H:57])([H:58])[H:59].[O:21]([P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:69])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:60]):[N:24]:[C:23]([N:22]([H:74])[H:75]):[C:28]:3:[N:29]:[C:30]:2[H:61])([H:62])[C@@:51]([O:52][H:72])([H:73])[C@@:49]1([O:50][H:70])[H:71])([H:67])[H:68])(=[O:38])[O:39][H:63])(=[O:42])[O:43][H:64])[H:84].[H][O:44][P:45](=[O:46])([O:47][H:65])[O:48][H:66]