SMIRKS
[C:10]([C@@:11]([O:12][H:49])([C@:13]([N:14]([H:50])[H:51])([C:15](=[O:16])[O:17][H:52])[H:53])[H:54])([H:55])([H:56])[H:57].[N:18]([C:19]1:[N:20]:[C:21]([H:69]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:70]):[N:27]:2[C@:28]1([H:71])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:72])[O:36][P:37](=[O:38])([O:39][H:73])[O:40][P:41](=[O:42])([O:43][H:74])[O:44][H:75])([H:76])[H:77])([H:78])[C@:45]([O:46][H:79])([H:80])[C@:47]1([O:48][H:81])[H:82])([H:83])[H:84]>>[H]OC(=O)[C@@]([H])(N([H])[C:15]([C@:13]([C@@:11]([C:10]([H:55])([H:56])[H:57])([O:12][H:49])[H:54])([N:14]([H:50])[H:51])[H:53])=[O:16])C([H])([H])C([H])([H])SC([H])([H])[H].[O:17]([P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:78])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:69]):[N:20]:[C:19]([N:18]([H:83])[H:84]):[C:24]:3:[N:25]:[C:26]:2[H:70])([H:71])[C@@:47]([O:48][H:81])([H:82])[C@@:45]1([O:46][H:79])[H:80])([H:76])[H:77])(=[O:34])[O:35][H:72])(=[O:38])[O:39][H:73])[H:52].[H][O:40][P:41](=[O:42])([O:43][H:74])[O:44][H:75]
Derived Operators
EVODEX.1-F174 - Elemental Balance
| O | 2 |
| C | 5 |
| S | 1 |
| N | 1 |
| H | 11 |
EVODEX.1-M265 - Mass Difference
149.05113
EVODEX.1-E844 - Reaction Operator E
[#6:17](-[#6@:15])(=[#8:18])-[#8:19]-[H:64].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8:42]-[#15:43].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:83])-[#6@:49](-[#6@:30])(-[#8:50])-[H:85])>>[#6](-[#16]-[#6](-[#6](-[#6@](-[#7](-[#6:17](-[#6@:15])=[#8:18])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H].([#8:19](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:64].[#8:50]-[#6@:49](-[#6@:30])(-[H:85])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:83]).[#8:42](-[#15:43])-[H]
EVODEX.1-C839 - Reaction Operator C
[#6:15]-[#8:17].([#15:37]-[#8:40].[#6@:45]-[#6@:47])>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:15])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].([#8:17]-[#15:37].[#6@@:47]-[#6@@:45]).[H]-[#8:40]
EVODEX.1-N1050 - Reaction Operator N
[#6:15](-[#6@:13])(=[#8:16])-[#8:17]-[H:52].([#8:36]-[#15:37](=[#8:38])(-[#8:39])-[#8:40]-[#15:41].[#8:46]-[#6@@:45](-[#6@@:30])(-[H:80])-[#6@:47](-[#6@:28])(-[#8:48])-[H:82])>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:15](-[#6@:13])=[#8:16])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].([#8:17](-[#15:37](-[#8:36])(=[#8:38])-[#8:39])-[H:52].[#8:48]-[#6@:47](-[#6@:28])(-[H:82])-[#6@@:45](-[#6@@:30])(-[#8:46])-[H:80]).[H]-[#8:40]-[#15:41]
EVODEX.1-Em24 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#8:71]-[#15:72](=[#8:73])(-[#8:74])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74].[H]-[#8:75]-[#15:76]
EVODEX.1-Cm38 - Reaction Operator Cm
[#6:42]-[#8:44].[#15:72]-[#8:75]>>[#7]-[#6:42].[#8:44]-[#15:72].[H]-[#8:75]
EVODEX.1-Nm24 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#8:71]-[#15:72](=[#8:73])(-[#8:74])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74].[H]-[#8:75]-[#15:76]
Source Full Reactions
EVODEX.1-R7831
[C:10]([C@@:11]([O:12][H:49])([C@:13]([N:14]([H:50])[H:51])([C:15](=[O:16])[O:17][H:52])[H:53])[H:54])([H:55])([H:56])[H:57].[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:66])([H:67])[H:68])([H:64])[H:65])([H:62])[H:63])([C:7](=[O:8])[O:9][H:60])[H:61])[H:58].[N:18]([C:19]1:[N:20]:[C:21]([H:69]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:70]):[N:27]:2[C@:28]1([H:71])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:72])[O:36][P:37](=[O:38])([O:39][H:73])[O:40][P:41](=[O:42])([O:43][H:74])[O:44][H:75])([H:76])[H:77])([H:78])[C@:45]([O:46][H:79])([H:80])[C@:47]1([O:48][H:81])[H:82])([H:83])[H:84]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:15]([C@:13]([C@@:11]([C:10]([H:55])([H:56])[H:57])([O:12][H:49])[H:54])([N:14]([H:50])[H:51])[H:53])=[O:16])[H:58])([C:7](=[O:8])[O:9][H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])([H:67])[H:68].[O:17]([P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:78])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:69]):[N:20]:[C:19]([N:18]([H:83])[H:84]):[C:24]:3:[N:25]:[C:26]:2[H:70])([H:71])[C@@:47]([O:48][H:81])([H:82])[C@@:45]1([O:46][H:79])[H:80])([H:76])[H:77])(=[O:34])[O:35][H:72])(=[O:38])[O:39][H:73])[H:52].[H][O:40][P:41](=[O:42])([O:43][H:74])[O:44][H:75]