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:12]([O:11][C:10]([C@@:9]1([H:64])[O:8][C@:7]([N:6]2[C:5]([H:46])=[C:4]([C:2]([N:1]([H:73])[H:74])=[O:3])[C:44]([H:71])([H:72])[C:43]([H:70])=[C:42]2[H:69])([H:47])[C@@:40]([O:41][H:67])([H:68])[C@@:38]1([O:39][H:65])[H:66])([H:62])[H:63])(=[O:13])[O:14][H:48].[H][O:45][H:75]>>[N:1]([C:2](=[O:3])[C:4]1=[C:5]([H:46])[N:6]([C@:7]2([H:47])[O:8][C@@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:48])[O:45][H:75])([H:62])[H:63])([H:64])[C@:38]([O:39][H:65])([H:66])[C@:40]2([O:41][H:67])[H:68])[C:42]([H:69])=[C:43]([H:70])[C:44]1([H:71])[H:72])([H:73])[H:74]
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-C1347 - 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]-[#15:12].[#6@@:40]-[#6@@:38]).[H]-[#8:45]>>([#15:12]-[#8:45].[#6@:38]-[#6@:40])
EVODEX.1-N1707 - 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]-[#15:12](-[#8:11])(=[#8:13])-[#8:14].[#8:41]-[#6@:40](-[#6@:7])(-[H:68])-[#6@@:38](-[#6@@:9])(-[#8:39])-[H:66]).[H]-[#8:45]-[H:75]>>([#8:11]-[#15:12](=[#8:13])(-[#8:14])-[#8:45]-[H:75].[#8:39]-[#6@@:38](-[#6@@:9])(-[H:66])-[#6@:40](-[#6@:7])(-[#8:41])-[H:68])
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-R4473
[N:1]([C:2](=[O:3])[C:4]1=[C:5]([H:46])[N:6]([C@:7]2([H:47])[O:8][C@@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:48])[O:15][P:16](=[O:17])([O:18][H:49])[O:19][C:20]([C@@:21]3([H:50])[O:22][C@:23]([N:24]4:[C:25]([H:51]):[N:26]:[C:27]5:[C:28]([N:29]([H:52])[H:53]):[N:30]:[C:31]([H:54]):[N:32]:[C:33]:4:5)([H:55])[C@@:34]([O:35][H:56])([H:57])[C@@:36]3([O:37][H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[C@:38]([O:39][H:65])([H:66])[C@:40]2([O:41][H:67])[H:68])[C:42]([H:69])=[C:43]([H:70])[C:44]1([H:71])[H:72])([H:73])[H:74].[H][O:45][H:75]>>[N:1]([C:2](=[O:3])[C:4]1=[C:5]([H:46])[N:6]([C@:7]2([H:47])[O:8][C@@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:48])[O:45][H:75])([H:62])[H:63])([H:64])[C@:38]([O:39][H:65])([H:66])[C@:40]2([O:41][H:67])[H:68])[C:42]([H:69])=[C:43]([H:70])[C:44]1([H:71])[H:72])([H:73])[H:74].[H][O:15][P:16](=[O:17])([O:18][H:49])[O:19][C:20]([C@@:21]1([H:50])[O:22][C@:23]([N:24]2:[C:25]([H:51]):[N:26]:[C:27]3:[C:28]([N:29]([H:52])[H:53]):[N:30]:[C:31]([H:54]):[N:32]:[C:33]:2:3)([H:55])[C@@:34]([O:35][H:56])([H:57])[C@@:36]1([O:37][H:58])[H:59])([H:60])[H:61]