SMIRKS
[C:1]([C@:2]([N:3]([C:4](=[O:5])[C:6]([C:7]([C@:8]([N:9]([H:52])[H:53])([C:10](=[O:11])[O:12][H:54])[H:55])([H:56])[H:57])([H:58])[H:59])[H:60])([C:13](=[O:14])[O:15][H:61])[H:62])([H:63])([H:64])[H:65].[H]OP(=O)(O[H])O[P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:80])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:71]):[N:23]:[C:22]([N:21]([H:85])[H:86]):[C:27]:3:[N:28]:[C:29]:2[H:72])([H:73])[C@@:50]([O:51][H:83])([H:84])[C@@:48]1([O:49][H:81])[H:82])([H:78])[H:79])(=[O:37])[O:38][H:74])(=[O:41])[O:42][H:75]>>[H]OC(=O)C([H])([H])N([H])[C:13]([C@:2]([C:1]([H:63])([H:64])[H:65])([N:3]([C:4](=[O:5])[C:6]([C:7]([C@:8]([N:9]([H:52])[H:53])([C:10](=[O:11])[O:12][H:54])[H:55])([H:56])[H:57])([H:58])[H:59])[H:60])[H:62])=[O:14].[O:15]([P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:80])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:71]):[N:23]:[C:22]([N:21]([H:85])[H:86]):[C:27]:3:[N:28]:[C:29]:2[H:72])([H:73])[C@@:50]([O:51][H:83])([H:84])[C@@:48]1([O:49][H:81])[H:82])([H:78])[H:79])(=[O:37])[O:38][H:74])(=[O:41])[O:42][H:75])[H:61]
Derived Operators
EVODEX.1-F560 - Elemental Balance
| P | -1 |
| O | -2 |
| C | 2 |
| N | 1 |
| H | 2 |
EVODEX.1-M528 - Mass Difference
-22.94484
EVODEX.1-E1383 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:105].([#8:68]-[#15:69](=[#8:70])(-[#8:71])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:78]-[#6@@:77](-[#6@@:62])(-[H:128])-[#6@:79](-[#6@:60])(-[#8:80])-[H:130])>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])-[H].([#8:44](-[#15:69](-[#8:68])(=[#8:70])-[#8:71])-[H:105].[#8:80]-[#6@:79](-[#6@:60])(-[H:130])-[#6@@:77](-[#6@@:62])(-[#8:78])-[H:128])
EVODEX.1-C814 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36].[#6:14]-[#8:16]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:14].[#8:16]-[#15:36]
EVODEX.1-N1025 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36](-[#8:35])(=[#8:37])-[#8:38].[#6:14](-[#6@@:7])(=[#8:15])-[#8:16]-[H:74]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:14](-[#6@@:7])=[#8:15].[#8:16](-[#15:36](-[#8:35])(=[#8:37])-[#8:38])-[H:74]
EVODEX.1-Em25 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Nm25 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7709
[C:1]([C@:2]([N:3]([C:4](=[O:5])[C:6]([C:7]([C@:8]([N:9]([H:52])[H:53])([C:10](=[O:11])[O:12][H:54])[H:55])([H:56])[H:57])([H:58])[H:59])[H:60])([C:13](=[O:14])[O:15][H:61])[H:62])([H:63])([H:64])[H:65].[H][N:16]([C:17]([C:18](=[O:19])[O:20][H:66])([H:67])[H:68])[H:69].[N:21]([C:22]1:[N:23]:[C:24]([H:71]):[N:25]:[C:26]2:[C:27]:1:[N:28]:[C:29]([H:72]):[N:30]:2[C@:31]1([H:73])[O:32][C@@:33]([C:34]([O:35][P:36](=[O:37])([O:38][H:74])[O:39][P:40](=[O:41])([O:42][H:75])[O:43][P:44](=[O:45])([O:46][H:76])[O:47][H:77])([H:78])[H:79])([H:80])[C@:48]([O:49][H:81])([H:82])[C@:50]1([O:51][H:83])[H:84])([H:85])[H:86]>>[C:1]([C@:2]([N:3]([C:4](=[O:5])[C:6]([C:7]([C@:8]([N:9]([H:52])[H:53])([C:10](=[O:11])[O:12][H:54])[H:55])([H:56])[H:57])([H:58])[H:59])[H:60])([C:13](=[O:14])[N:16]([C:17]([C:18](=[O:19])[O:20][H:66])([H:67])[H:68])[H:69])[H:62])([H:63])([H:64])[H:65].[O:15]([P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:80])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:71]):[N:23]:[C:22]([N:21]([H:85])[H:86]):[C:27]:3:[N:28]:[C:29]:2[H:72])([H:73])[C@@:50]([O:51][H:83])([H:84])[C@@:48]1([O:49][H:81])[H:82])([H:78])[H:79])(=[O:37])[O:38][H:74])(=[O:41])[O:42][H:75])[H:61].[H][O:43][P:44](=[O:45])([O:46][H:76])[O:47][H:77]