SMIRKS
[H]OC1([H])C([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)OC([H])(C([H])([H])OP(=O)(O[H])O[P:16]([O:15][C:14]2([H:69])[C:11]([C:12]([O:13][H:51])([H:52])[H:53])([H:54])[O:10][C:9]([N+:8]3:[C:7]([H:49]):[C:6]([H:48]):[C:5]([H:47]):[C:4]([C:2](=[N:1][H:73])[S:3][H:46]):[C:44]:3[H:72])([H:50])[C:42]2([O:43][H:70])[H:71])(=[O:17])[O:18][H:55])C1([H])O[H].[H][O:45][H:74]>>[N:1](=[C:2]([S:3][H:46])[C:4]1:[C:5]([H:47]):[C:6]([H:48]):[C:7]([H:49]):[N+:8]([C:9]2([H:50])[O:10][C:11]([C:12]([O:13][H:51])([H:52])[H:53])([H:54])[C:14]([O:15][P:16](=[O:17])([O:18][H:55])[O:45][H:74])([H:69])[C:42]2([O:43][H:70])[H:71]):[C:44]:1[H:72])[H:73]
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-R6657
[N:1](=[C:2]([S:3][H:46])[C:4]1:[C:5]([H:47]):[C:6]([H:48]):[C:7]([H:49]):[N+:8]([C:9]2([H:50])[O:10][C:11]([C:12]([O:13][H:51])([H:52])[H:53])([H:54])[C:14]([O:15][P:16](=[O:17])([O:18][H:55])[O:19][P:20](=[O:21])([O:22][H:56])[O:23][C:24]([C:25]3([H:57])[O:26][C:27]([N:28]4:[C:29]([H:58]):[N:30]:[C:31]5:[C:32]([N:33]([H:59])[H:60]):[N:34]:[C:35]([H:61]):[N:36]:[C:37]:4:5)([H:62])[C:38]([O:39][H:63])([H:64])[C:40]3([O:41][H:65])[H:66])([H:67])[H:68])([H:69])[C:42]2([O:43][H:70])[H:71]):[C:44]:1[H:72])[H:73].[H][O:45][H:74]>>[N:1](=[C:2]([S:3][H:46])[C:4]1:[C:5]([H:47]):[C:6]([H:48]):[C:7]([H:49]):[N+:8]([C:9]2([H:50])[O:10][C:11]([C:12]([O:13][H:51])([H:52])[H:53])([H:54])[C:14]([O:15][P:16](=[O:17])([O:18][H:55])[O:45][H:74])([H:69])[C:42]2([O:43][H:70])[H:71]):[C:44]:1[H:72])[H:73].[H][O:19][P:20](=[O:21])([O:22][H:56])[O:23][C:24]([C:25]1([H:57])[O:26][C:27]([N:28]2:[C:29]([H:58]):[N:30]:[C:31]3:[C:32]([N:33]([H:59])[H:60]):[N:34]:[C:35]([H:61]):[N:36]:[C:37]:2:3)([H:62])[C:38]([O:39][H:63])([H:64])[C:40]1([O:41][H:65])[H:66])([H:67])[H:68]