SMIRKS
[H]O[C@@]1([H])C([H])([H])[C@]([H])(N2:C([H]):N:C3:C(=O):N([H]):C(N([H])[H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:40](=[O:41])([O:42][H:56])[O:43][H:57].[H][O:12][C:11]([C@:10]1([H:74])[C@:8]([O:9][H:69])([H:70])[C:7]([H:67])([H:68])[C@@:6]([N:5]2:[C:4]([H:65]):[C:3]([H:64]):[C:2]([N:1]([H:75])[H:76]):[N:16]:[C:14]:2=[O:15])([H:66])[O:13]1)([H:72])[H:73]>>[N:1]([C:2]1:[C:3]([H:64]):[C:4]([H:65]):[N:5]([C@@:6]2([H:66])[C:7]([H:67])([H:68])[C@@:8]([O:9][H:69])([H:70])[C@:10]([C:11]([O:12][P:40](=[O:41])([O:42][H:56])[O:43][H:57])([H:72])[H:73])([H:74])[O:13]2):[C:14](=[O:15]):[N:16]:1)([H:75])[H:76]
Derived Operators
EVODEX.1-F125 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M11 - Mass Difference
-427.02955
EVODEX.1-E759 - Reaction Operator E
[#7](-[#6]1:[#7]:[#6]2:[#6](:[#7]:[#6](-[H]):[#7]:2-[#6@@]2(-[H])-[#6](-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:24](=[#8:25])(-[#8:26])-[#8:27])(-[H])-[H])(-[H])-[#8]-2):[#6](=[#8]):[#7]:1-[H])(-[H])-[H].[#6:33]-[#8:34]-[H]>>[#15:24](=[#8:25])(-[#8:26])(-[#8:27])-[#8:34]-[#6:33]
EVODEX.1-C1081 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:40].([H]-[#8:12].[#6@:8])>>([#8:12]-[#15:40].[#6@@:8])
EVODEX.1-N1330 - Reaction Operator N
[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:40](=[#8:41])(-[#8:42])-[#8:43].[H]-[#8:12]-[#6:11]-[#6@:10]-[#6@:8](-[#8:9])(-[H:70])-[#6:7]>>[#6:7]-[#6@@:8](-[#8:9])(-[H:70])-[#6@:10]-[#6:11]-[#8:12]-[#15:40](=[#8:41])(-[#8:42])-[#8:43]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R4119
[N:17]([C:18]1:[N:19]:[C:20]2:[C:21](:[N:22]:[C:23]([H:48]):[N:24]:2[C@@:25]2([H:49])[C:26]([H:50])([H:51])[C@@:27]([O:28][H:52])([H:53])[C@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:54])[O:35][P:36](=[O:37])([O:38][H:55])[O:39][P:40](=[O:41])([O:42][H:56])[O:43][H:57])([H:58])[H:59])([H:60])[O:44]2):[C:45](=[O:46]):[N:47]:1[H:61])([H:62])[H:63].[H][O:12][C:11]([C@:10]1([H:74])[C@:8]([O:9][H:69])([H:70])[C:7]([H:67])([H:68])[C@@:6]([N:5]2:[C:4]([H:65]):[C:3]([H:64]):[C:2]([N:1]([H:75])[H:76]):[N:16]:[C:14]:2=[O:15])([H:66])[O:13]1)([H:72])[H:73]>>[H][O:39][P:36]([O:35][P:32]([O:31][C:30]([C@:29]1([H:60])[C@:27]([O:28][H:52])([H:53])[C:26]([H:50])([H:51])[C@@:25]([N:24]2:[C:20]3:[N:19]:[C:18]([N:17]([H:62])[H:63]):[N:47]([H:61]):[C:45](=[O:46]):[C:21]:3:[N:22]:[C:23]:2[H:48])([H:49])[O:44]1)([H:58])[H:59])(=[O:33])[O:34][H:54])(=[O:37])[O:38][H:55].[N:1]([C:2]1:[C:3]([H:64]):[C:4]([H:65]):[N:5]([C@@:6]2([H:66])[C:7]([H:67])([H:68])[C@@:8]([O:9][H:69])([H:70])[C@:10]([C:11]([O:12][P:40](=[O:41])([O:42][H:56])[O:43][H:57])([H:72])[H:73])([H:74])[O:13]2):[C:14](=[O:15]):[N:16]:1)([H:75])[H:76]