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])O[P:24]([O:23][C:22]([C@:20]([C@:18]([C@:16]([C:15]([N:14]1:[C:13]2:[N:12]:[C:10](=[O:11]):[N:9]([H:56]):[C:7](=[O:8]):[C:6]2:[N:5]:[C:4]2:[C:3]([H:55]):[C:2]([C:1]([H:85])([H:86])[H:87]):[C:52]([C:53]([H:82])([H:83])[H:84]):[C:51]([H:81]):[C:50]:2:1)([H:79])[H:80])([O:17][H:57])[H:78])([O:19][H:58])[H:77])([O:21][H:59])[H:76])([H:74])[H:75])(=[O:25])[O:26][H:60].[H][O:54][H:88]>>[C:1]([C:2]1:[C:3]([H:55]):[C:4]2:[N:5]:[C:6]3:[C:7](=[O:8]):[N:9]([H:56]):[C:10](=[O:11]):[N:12]:[C:13]3:[N:14]([C:15]([C@:16]([O:17][H:57])([C@:18]([O:19][H:58])([C@:20]([O:21][H:59])([C:22]([O:23][P:24](=[O:25])([O:26][H:60])[O:54][H:88])([H:74])[H:75])[H:76])[H:77])[H:78])([H:79])[H:80]):[C:50]:2:[C:51]([H:81]):[C:52]:1[C:53]([H:82])([H:83])[H:84])([H:85])([H:86])[H:87]
Derived Operators
EVODEX.1-F113 - Elemental Balance
| P | -1 |
| O | -7 |
| C | -10 |
| N | -5 |
| H | -14 |
EVODEX.1-M24 - Mass Difference
-347.06321999999994
EVODEX.1-E721 - Reaction Operator E
[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6]1(-[H])-[#8]-[#6](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6](-[#8]-[H])(-[H])-[#6]-1(-[#8]-[H])-[H])(-[H])-[H].[#8:45](-[H:74])-[H]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:45]-[H:74]
EVODEX.1-C879 - Reaction Operator C
[H]-[#8]-[#6]1(-[H])-[#6](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:16])-[#6]-1(-[H])-[#8]-[H].[H]-[#8:45]>>[#15:16]-[#8:45]
EVODEX.1-N1245 - Reaction Operator N
[H]-[#8]-[#6]1(-[H])-[#6](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18])-[#6]-1(-[H])-[#8]-[H].[H]-[#8:45]-[H:74]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:45]-[H:74]
EVODEX.1-Em62 - Reaction Operator Em
[#15]-[#8]-[#15:19](-[#8:18])(=[#8:20])-[#8:21].[H]-[#8:33]>>[#8:18]-[#15:19](=[#8:20])(-[#8:21])-[#8:33]
EVODEX.1-Nm74 - Reaction Operator Nm
[#15]-[#8]-[#15:19](-[#8:18])(=[#8:20])-[#8:21].[H]-[#8:33]>>[#8:18]-[#15:19](=[#8:20])(-[#8:21])-[#8:33]
Source Full Reactions
EVODEX.1-R5085
[C:1]([C:2]1:[C:3]([H:55]):[C:4]2:[N:5]:[C:6]3:[C:7](=[O:8]):[N:9]([H:56]):[C:10](=[O:11]):[N:12]:[C:13]3:[N:14]([C:15]([C@:16]([O:17][H:57])([C@:18]([O:19][H:58])([C@:20]([O:21][H:59])([C:22]([O:23][P:24](=[O:25])([O:26][H:60])[O:27][P:28](=[O:29])([O:30][H:61])[O:31][C:32]([C@@:33]3([H:62])[O:34][C@:35]([N:36]4:[C:37]([H:63]):[N:38]:[C:39]5:[C:40]([N:41]([H:64])[H:65]):[N:42]:[C:43]([H:66]):[N:44]:[C:45]:4:5)([H:67])[C@@:46]([O:47][H:68])([H:69])[C@@:48]3([O:49][H:70])[H:71])([H:72])[H:73])([H:74])[H:75])[H:76])[H:77])[H:78])([H:79])[H:80]):[C:50]:2:[C:51]([H:81]):[C:52]:1[C:53]([H:82])([H:83])[H:84])([H:85])([H:86])[H:87].[H][O:54][H:88]>>[C:1]([C:2]1:[C:3]([H:55]):[C:4]2:[N:5]:[C:6]3:[C:7](=[O:8]):[N:9]([H:56]):[C:10](=[O:11]):[N:12]:[C:13]3:[N:14]([C:15]([C@:16]([O:17][H:57])([C@:18]([O:19][H:58])([C@:20]([O:21][H:59])([C:22]([O:23][P:24](=[O:25])([O:26][H:60])[O:54][H:88])([H:74])[H:75])[H:76])[H:77])[H:78])([H:79])[H:80]):[C:50]:2:[C:51]([H:81]):[C:52]:1[C:53]([H:82])([H:83])[H:84])([H:85])([H:86])[H:87].[H][O:27][P:28](=[O:29])([O:30][H:61])[O:31][C:32]([C@@:33]1([H:62])[O:34][C@:35]([N:36]2:[C:37]([H:63]):[N:38]:[C:39]3:[C:40]([N:41]([H:64])[H:65]):[N:42]:[C:43]([H:66]):[N:44]:[C:45]:2:3)([H:67])[C@@:46]([O:47][H:68])([H:69])[C@@:48]1([O:49][H:70])[H:71])([H:72])[H:73]