SMIRKS
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:43](=[O:44])([O:45][H:56])[O:46][H:57].[H][O:16][C:15]([C@:14]1([H:76])[C@:12]([F:13])([H:72])[C:11]([H:70])([H:71])[C@@:10]([N:9]2:[C:8]([H:68]):[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:67]):[C:2](=[N:1][H:78]):[N:19]([H:77]):[C:18]:3:2)([H:69])[O:17]1)([H:74])[H:75]>>[N:1](=[C:2]1:[N:3]([H:67]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([H:68]):[N:9]([C@@:10]3([H:69])[C:11]([H:70])([H:71])[C@@:12]([F:13])([H:72])[C@:14]([C:15]([O:16][P:43](=[O:44])([O:45][H:56])[O:46][H:57])([H:74])[H:75])([H:76])[O:17]3):[C:18]:2:[N:19]:1[H:77])[H:78]
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-E754 - Reaction Operator E
[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:83](=[#8:84])(-[#8:85])-[#8:86])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#6:53]-[#8:55]-[H]>>[#6:53]-[#8:55]-[#15:83](=[#8:84])(-[#8:85])-[#8:86]
EVODEX.1-C969 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:77].([H]-[#8:32].[#6@:30])>>([#8:32]-[#15:77].[#6@@:30])
EVODEX.1-N1616 - Reaction Operator N
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:43](=[#8:44])(-[#8:45])-[#8:46].[H]-[#8:16]-[#6:15]-[#6@:14]-[#6@:12](-[#9:13])(-[H:72])-[#6:11]>>[#6:11]-[#6@@:12](-[#9:13])(-[H:72])-[#6@:14]-[#6:15]-[#8:16]-[#15:43](=[#8:44])(-[#8:45])-[#8:46]
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-R3900
[N:20]([C:21]1:[N:22]:[C:23]([H:51]):[N:24]:[C:25]2:[C:26]:1:[N:27]:[C:28]([H:52]):[N:29]:2[C@:30]1([H:53])[O:31][C@@:32]([C:33]([O:34][P:35](=[O:36])([O:37][H:54])[O:38][P:39](=[O:40])([O:41][H:55])[O:42][P:43](=[O:44])([O:45][H:56])[O:46][H:57])([H:58])[H:59])([H:60])[C@:47]([O:48][H:61])([H:62])[C@:49]1([O:50][H:63])[H:64])([H:65])[H:66].[H][O:16][C:15]([C@:14]1([H:76])[C@:12]([F:13])([H:72])[C:11]([H:70])([H:71])[C@@:10]([N:9]2:[C:8]([H:68]):[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:67]):[C:2](=[N:1][H:78]):[N:19]([H:77]):[C:18]:3:2)([H:69])[O:17]1)([H:74])[H:75]>>[H][O:42][P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:60])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:51]):[N:22]:[C:21]([N:20]([H:65])[H:66]):[C:26]:3:[N:27]:[C:28]:2[H:52])([H:53])[C@@:49]([O:50][H:63])([H:64])[C@@:47]1([O:48][H:61])[H:62])([H:58])[H:59])(=[O:36])[O:37][H:54])(=[O:40])[O:41][H:55].[N:1](=[C:2]1:[N:3]([H:67]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([H:68]):[N:9]([C@@:10]3([H:69])[C:11]([H:70])([H:71])[C@@:12]([F:13])([H:72])[C@:14]([C:15]([O:16][P:43](=[O:44])([O:45][H:56])[O:46][H:57])([H:74])[H:75])([H:76])[O:17]3):[C:18]:2:[N:19]:1[H:77])[H:78]