SMIRKS
[H][N:1]([C@@:2]([C:3]([S:4][H:52])([H:53])[H:54])([C:5](=[O:6])[O:7][H:55])[H:56])[H:57].[N:21]([C:22]1:[N:23]:[C:24]([H:59]):[N:25]:[C:26]2:[C:27]:1:[N:28]:[C:29]([H:60]):[N:30]:2[C@:31]1([H:61])[O:32][C@@:33]([C:34]([O:35][P:36](=[O:37])([O:38][H:62])[O:39][P:40](=[O:41])([O:42][H:63])[O:43][P:44](=[O:45])([O:46][H:64])[O:47][H:65])([H:66])[H:67])([H:68])[C@:48]([O:49][H:69])([H:70])[C@:50]1([O:51][H:71])[H:72])([H:73])[H:74]>>[H]OC1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:1]([C@@:2]([C:3]([S:4][H:52])([H:53])[H:54])([C:5](=[O:6])[O:7][H:55])[H:56])[H:57])N([H])[H]):C([H]):C:1[H].[H]O[P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:68])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:59]):[N:23]:[C:22]([N:21]([H:73])[H:74]):[C:27]:3:[N:28]:[C:29]:2[H:60])([H:61])[C@@:50]([O:51][H:71])([H:72])[C@@:48]1([O:49][H:69])[H:70])([H:66])[H:67])(=[O:37])[O:38][H:62])(=[O:41])[O:42][H:63].[H][O:43][P:44](=[O:45])([O:46][H:64])[O:47][H:65]
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-R7866
[H][N:1]([C@@:2]([C:3]([S:4][H:52])([H:53])[H:54])([C:5](=[O:6])[O:7][H:55])[H:56])[H:57].[N:21]([C:22]1:[N:23]:[C:24]([H:59]):[N:25]:[C:26]2:[C:27]:1:[N:28]:[C:29]([H:60]):[N:30]:2[C@:31]1([H:61])[O:32][C@@:33]([C:34]([O:35][P:36](=[O:37])([O:38][H:62])[O:39][P:40](=[O:41])([O:42][H:63])[O:43][P:44](=[O:45])([O:46][H:64])[O:47][H:65])([H:66])[H:67])([H:68])[C@:48]([O:49][H:69])([H:70])[C@:50]1([O:51][H:71])[H:72])([H:73])[H:74].[N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:75]):[C:13]([H:76]):[C:14]([O:15][H:77]):[C:16]([H:78]):[C:17]:1[H:79])([H:80])[H:81])([C:18](=[O:19])[O:20][H:82])[H:83])([H:84])[H:85]>>[N:1]([C@@:2]([C:3]([S:4][H:52])([H:53])[H:54])([C:5](=[O:6])[O:7][H:55])[H:56])([C:18]([C@@:9]([N:8]([H:84])[H:85])([C:10]([C:11]1:[C:12]([H:75]):[C:13]([H:76]):[C:14]([O:15][H:77]):[C:16]([H:78]):[C:17]:1[H:79])([H:80])[H:81])[H:83])=[O:19])[H:57].[O:20]([P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:68])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:59]):[N:23]:[C:22]([N:21]([H:73])[H:74]):[C:27]:3:[N:28]:[C:29]:2[H:60])([H:61])[C@@:50]([O:51][H:71])([H:72])[C@@:48]1([O:49][H:69])[H:70])([H:66])[H:67])(=[O:37])[O:38][H:62])(=[O:41])[O:42][H:63])[H:82].[H][O:43][P:44](=[O:45])([O:46][H:64])[O:47][H:65]