SMIRKS
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):C([H]):C(=O):N([H]):C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[C@@:19]1([H:61])[O:20][C:21]([H:62])([H:63])[C@:22]([O:23][H:64])([H:65])[C@@:24]([O:25][H:66])([H:67])[C@:26]1([O:27][H:68])[H:69].[H][O:53][C@:52]1([H:92])[C@:50]([O:51][H:89])([H:90])[C@@:39]([O:40][C:41]([C:42]([N:43]([C:44]2:[C:45]([H:79]):[C:46]([H:80]):[C:47]([H:81]):[C:48]([H:82]):[N:49]:2)[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[O:38][C@@:37]([C:36]([O:35][H:97])([H:95])[H:96])([H:78])[C@:54]1([O:55][H:93])[H:94]>>[C@:19]1([O:53][C@:52]2([H:92])[C@:50]([O:51][H:89])([H:90])[C@@:39]([O:40][C:41]([C:42]([N:43]([C:44]3:[C:45]([H:79]):[C:46]([H:80]):[C:47]([H:81]):[C:48]([H:82]):[N:49]:3)[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[O:38][C@@:37]([C:36]([O:35][H:97])([H:95])[H:96])([H:78])[C@:54]2([O:55][H:93])[H:94])([H:61])[O:20][C:21]([H:62])([H:63])[C@:22]([O:23][H:64])([H:65])[C@@:24]([O:25][H:66])([H:67])[C@:26]1([O:27][H:68])[H:69]
Derived Operators
EVODEX.1-F328 - Elemental Balance
| P | -2 |
| O | -12 |
| C | -9 |
| N | -2 |
| H | -14 |
EVODEX.1-M18 - Mass Difference
-404.00222
EVODEX.1-C64 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:19].[H]-[#8:53]>>[#8:53]-[#6@@:19]
EVODEX.1-N23 - Reaction Operator N
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:19](-[H:61])(-[#8:20])-[#6@:26].[H]-[#8:53]-[#6@:52]>>[#8:53](-[#6@@:19](-[H:61])(-[#8:20])-[#6@:26])-[#6@:52]
EVODEX.1-Em13 - Reaction Operator Em
[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]
EVODEX.1-Nm17 - Reaction Operator Nm
[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]
Source Full Reactions
EVODEX.1-R3262
[O:1]=[C:2]1:[C:3]([H:56]):[C:4]([H:57]):[N:5]([C@:6]2([H:58])[O:7][C@@:8]([C:9]([O:10][P:11](=[O:12])([O:13][H:59])[O:14][P:15](=[O:16])([O:17][H:60])[O:18][C@@:19]3([H:61])[O:20][C:21]([H:62])([H:63])[C@:22]([O:23][H:64])([H:65])[C@@:24]([O:25][H:66])([H:67])[C@:26]3([O:27][H:68])[H:69])([H:70])[H:71])([H:72])[C@:28]([O:29][H:73])([H:74])[C@:30]2([O:31][H:75])[H:76]):[C:32](=[O:33]):[N:34]:1[H:77].[H][O:53][C@:52]1([H:92])[C@:50]([O:51][H:89])([H:90])[C@@:39]([O:40][C:41]([C:42]([N:43]([C:44]2:[C:45]([H:79]):[C:46]([H:80]):[C:47]([H:81]):[C:48]([H:82]):[N:49]:2)[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[O:38][C@@:37]([C:36]([O:35][H:97])([H:95])[H:96])([H:78])[C@:54]1([O:55][H:93])[H:94]>>[C@:19]1([O:53][C@:52]2([H:92])[C@:50]([O:51][H:89])([H:90])[C@@:39]([O:40][C:41]([C:42]([N:43]([C:44]3:[C:45]([H:79]):[C:46]([H:80]):[C:47]([H:81]):[C:48]([H:82]):[N:49]:3)[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[O:38][C@@:37]([C:36]([O:35][H:97])([H:95])[H:96])([H:78])[C@:54]2([O:55][H:93])[H:94])([H:61])[O:20][C:21]([H:62])([H:63])[C@:22]([O:23][H:64])([H:65])[C@@:24]([O:25][H:66])([H:67])[C@:26]1([O:27][H:68])[H:69].[H][O:18][P:15]([O:14][P:11]([O:10][C:9]([C@@:8]1([H:72])[O:7][C@:6]([N:5]2:[C:4]([H:57]):[C:3]([H:56]):[C:2](=[O:1]):[N:34]([H:77]):[C:32]:2=[O:33])([H:58])[C@@:30]([O:31][H:75])([H:76])[C@@:28]1([O:29][H:73])[H:74])([H:70])[H:71])(=[O:12])[O:13][H:59])(=[O:16])[O:17][H:60]