SMIRKS
[O:17]=[C:18]1:[C:19]([H:59]):[C:20]([H:60]):[N:21]([C@:22]2([H:61])[O:23][C@@:24]([C:25]([O:26][P:27](=[O:28])([O:29][H:62])[O:30][P:31](=[O:32])([O:33][H:63])[O:34][P:35](=[O:36])([O:37][H:64])[O:38][H:65])([H:66])[H:67])([H:68])[C@:39]([O:40][H:69])([H:70])[C@:41]2([O:42][H:71])[H:72]):[C:43](=[O:44]):[N:45]:1[H:73]>>[H]O[C@@]1([H])C([H])([H])[C@]([H])(N2:C([H]):C([H]):C(N([H])[H]):N:C:2=O)O[C@]1([H])C([H])([H])O[P:35](=[O:36])([O:37][H:64])[O:38][H:65].[H][O:34][P:31]([O:30][P:27]([O:26][C:25]([C@@:24]1([H:68])[O:23][C@:22]([N:21]2:[C:20]([H:60]):[C:19]([H:59]):[C:18](=[O:17]):[N:45]([H:73]):[C:43]:2=[O:44])([H:61])[C@@:41]([O:42][H:71])([H:72])[C@@:39]1([O:40][H:69])[H:70])([H:66])[H:67])(=[O:28])[O:29][H:62])(=[O:32])[O:33][H:63]
Derived Operators
EVODEX.1-F407 - Elemental Balance
| O | 4 |
| C | 9 |
| N | 3 |
| H | 13 |
EVODEX.1-M398 - Mass Difference
227.09069
EVODEX.1-E1213 - Reaction Operator E
[#8:17]=[#15:18](-[#8:19])(-[#8:20])-[#8:21]-[#15:22]>>[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#7](-[#6@@]2(-[H])-[#6](-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#6](-[#8]-[#15:18](=[#8:17])(-[#8:19])-[#8:20])(-[H])-[H])(-[H])-[#8]-2):[#6](=[#8]):[#7]:1)(-[H])-[H].[#8:21](-[#15:22])-[H]
EVODEX.1-C1076 - Reaction Operator C
([#8:34]-[#15:35].[#6@:39]-[#6@:41])>>[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15:35].([H]-[#8:34].[#6@@:41]-[#6@@:39])
EVODEX.1-N1326 - Reaction Operator N
([#15:31]-[#8:34]-[#15:35](=[#8:36])(-[#8:37])-[#8:38].[#8:40]-[#6@@:39](-[#6@@:24])(-[H:70])-[#6@:41](-[#6@:22])(-[#8:42])-[H:72])>>[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15:35](=[#8:36])(-[#8:37])-[#8:38].([H]-[#8:34]-[#15:31].[#8:42]-[#6@:41](-[#6@:22])(-[H:72])-[#6@@:39](-[#6@@:24])(-[#8:40])-[H:70])
EVODEX.1-Em9 - Reaction Operator Em
[#15:11]-[#8:14]-[#15:15](=[#8:16])(-[#8:17])-[#8:18]>>[#6]-[#8]-[#15:15](=[#8:16])(-[#8:17])-[#8:18].[H]-[#8:14]-[#15:11]
EVODEX.1-Nm10 - Reaction Operator Nm
[#15:11]-[#8:14]-[#15:15](=[#8:16])(-[#8:17])-[#8:18]>>[#6]-[#8]-[#15:15](=[#8:16])(-[#8:17])-[#8:18].[H]-[#8:14]-[#15:11]
Source Full Reactions
EVODEX.1-R4113
[H][O:12][C:11]([C@:10]1([H:56])[C@:8]([O:9][H:51])([H:52])[C:7]([H:49])([H:50])[C@@:6]([N:5]2:[C:4]([H:47]):[C:3]([H:46]):[C:2]([N:1]([H:57])[H:58]):[N:16]:[C:14]:2=[O:15])([H:48])[O:13]1)([H:54])[H:55].[O:17]=[C:18]1:[C:19]([H:59]):[C:20]([H:60]):[N:21]([C@:22]2([H:61])[O:23][C@@:24]([C:25]([O:26][P:27](=[O:28])([O:29][H:62])[O:30][P:31](=[O:32])([O:33][H:63])[O:34][P:35](=[O:36])([O:37][H:64])[O:38][H:65])([H:66])[H:67])([H:68])[C@:39]([O:40][H:69])([H:70])[C@:41]2([O:42][H:71])[H:72]):[C:43](=[O:44]):[N:45]:1[H:73]>>[N:1]([C:2]1:[C:3]([H:46]):[C:4]([H:47]):[N:5]([C@@:6]2([H:48])[C:7]([H:49])([H:50])[C@@:8]([O:9][H:51])([H:52])[C@:10]([C:11]([O:12][P:35](=[O:36])([O:37][H:64])[O:38][H:65])([H:54])[H:55])([H:56])[O:13]2):[C:14](=[O:15]):[N:16]:1)([H:57])[H:58].[H][O:34][P:31]([O:30][P:27]([O:26][C:25]([C@@:24]1([H:68])[O:23][C@:22]([N:21]2:[C:20]([H:60]):[C:19]([H:59]):[C:18](=[O:17]):[N:45]([H:73]):[C:43]:2=[O:44])([H:61])[C@@:41]([O:42][H:71])([H:72])[C@@:39]1([O:40][H:69])[H:70])([H:66])[H:67])(=[O:28])[O:29][H:62])(=[O:32])[O:33][H:63]