SMIRKS
[H][N:6]([C@@:5]([C:4]([C:3]([C:2]([C:1]([H:61])([H:62])[H:63])([H:59])[H:60])([H:57])[H:58])([H:55])[H:56])([C:7](=[O:8])[O:9][H:53])[H:54])[H:51].[N:10]([C@@:11]([C:12]([C:13]([C:14](=[O:15])[O:16][H:64])([H:65])[H:66])([H:67])[H:68])([C:17](=[O:18])[O:19][H:69])[H:70])([H:71])[H:72].[H]OP(=O)(O[H])O[P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:82])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:73]):[N:22]:[C:21]([N:20]([H:87])[H:88]):[C:26]:3:[N:27]:[C:28]:2[H:74])([H:75])[C@@:49]([O:50][H:85])([H:86])[C@@:47]1([O:48][H:83])[H:84])([H:80])[H:81])(=[O:36])[O:37][H:76])(=[O:40])[O:41][H:77]>>[C:1]([C:2]([C:3]([C:4]([C@:5]([N:6]([C:14]([C:13]([C:12]([C@:11]([N:10]([H:71])[H:72])([C:17](=[O:18])[O:19][H:69])[H:70])([H:67])[H:68])([H:65])[H:66])=[O:15])[H:51])([C:7](=[O:8])[O:9][H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])([H:62])[H:63].[O:16]([P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:82])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:73]):[N:22]:[C:21]([N:20]([H:87])[H:88]):[C:26]:3:[N:27]:[C:28]:2[H:74])([H:75])[C@@:49]([O:50][H:85])([H:86])[C@@:47]1([O:48][H:83])[H:84])([H:80])[H:81])(=[O:36])[O:37][H:76])(=[O:40])[O:41][H:77])[H:64]
Derived Operators
EVODEX.1-F175 - Elemental Balance
| P | -1 |
| O | -4 |
| H | -3 |
EVODEX.1-M10 - Mass Difference
-97.97689
EVODEX.1-E855 - Reaction Operator E
[#7:11]-[#6@@:12](-[#6:13]-[#6:14]-[#6:15](=[#8:16])-[#8:17]-[H:52])(-[#6:18])-[H:58].[#7:1](-[#6:2])(-[H:70])-[H].([#8:39]-[#15:40](=[#8:41])(-[#8:42])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:49]-[#6@@:48](-[#6@@:33])(-[H:83])-[#6@:50](-[#6@:31])(-[#8:51])-[H:85])>>[#7:1](-[#6:2])(-[#6:15](-[#6:14]-[#6:13]-[#6@:12](-[#7:11])(-[#6:18])-[H:58])=[#8:16])-[H:70].([#8:17](-[#15:40](-[#8:39])(=[#8:41])-[#8:42])-[H:52].[#8:51]-[#6@:50](-[#6@:31])(-[H:85])-[#6@@:48](-[#6@@:33])(-[#8:49])-[H:83])
EVODEX.1-C1155 - Reaction Operator C
[H]-[#7:3]-[#6@:2].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:42].([#6:17]-[#8:19].[#6@@:8])>>([#7:3](-[#6@@:2])-[#6:17].[#6@:8]).[#8:19]-[#15:42]
EVODEX.1-N1889 - Reaction Operator N
[H]-[#7:6](-[#6@@:5](-[#6:4])(-[#6:7])-[H:54])-[H:51].[#7:10]-[#6@@:11](-[#6:12]-[#6:13]-[#6:14](=[#8:15])-[#8:16]-[H:64])(-[#6:17])-[H:70].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:39](-[#8:38])(=[#8:40])-[#8:41]>>[#6:4]-[#6@:5](-[#7:6](-[#6:14](-[#6:13]-[#6:12]-[#6@:11](-[#7:10])(-[#6:17])-[H:70])=[#8:15])-[H:51])(-[#6:7])-[H:54].[#8:16](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:64]
EVODEX.1-Em34 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Cm50 - Reaction Operator Cm
[#6:42]-[#8:44].[H]-[#7:47].[#8]-[#15:72]>>[#6:42]-[#7:47].[#8:44]-[#15:72]
EVODEX.1-Nm35 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7675
[H][N:6]([C@@:5]([C:4]([C:3]([C:2]([C:1]([H:61])([H:62])[H:63])([H:59])[H:60])([H:57])[H:58])([H:55])[H:56])([C:7](=[O:8])[O:9][H:53])[H:54])[H:51].[N:10]([C@@:11]([C:12]([C:13]([C:14](=[O:15])[O:16][H:64])([H:65])[H:66])([H:67])[H:68])([C:17](=[O:18])[O:19][H:69])[H:70])([H:71])[H:72].[N:20]([C:21]1:[N:22]:[C:23]([H:73]):[N:24]:[C:25]2:[C:26]:1:[N:27]:[C:28]([H:74]):[N:29]:2[C@:30]1([H:75])[O:31][C@@:32]([C:33]([O:34][P:35](=[O:36])([O:37][H:76])[O:38][P:39](=[O:40])([O:41][H:77])[O:42][P:43](=[O:44])([O:45][H:78])[O:46][H:79])([H:80])[H:81])([H:82])[C@:47]([O:48][H:83])([H:84])[C@:49]1([O:50][H:85])[H:86])([H:87])[H:88]>>[C:1]([C:2]([C:3]([C:4]([C@:5]([N:6]([C:14]([C:13]([C:12]([C@:11]([N:10]([H:71])[H:72])([C:17](=[O:18])[O:19][H:69])[H:70])([H:67])[H:68])([H:65])[H:66])=[O:15])[H:51])([C:7](=[O:8])[O:9][H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])([H:62])[H:63].[O:16]([P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:82])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:73]):[N:22]:[C:21]([N:20]([H:87])[H:88]):[C:26]:3:[N:27]:[C:28]:2[H:74])([H:75])[C@@:49]([O:50][H:85])([H:86])[C@@:47]1([O:48][H:83])[H:84])([H:80])[H:81])(=[O:36])[O:37][H:76])(=[O:40])[O:41][H:77])[H:64].[H][O:42][P:43](=[O:44])([O:45][H:78])[O:46][H:79]