SMIRKS
[H][N:1]([C:2]([C@:3]([N:4]([H:55])[H:56])([C:5](=[O:6])[O:7][H:57])[H:58])([H:59])[H:60])[H:61].[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:46][P:47](=[O:48])([O:49][H:68])[O:50][H:69].[H]O[C:18]([C@@:15]([N:14]([C:12]([C:11]([C:10]([C@:9]([N:8]([H:91])[H:92])([C:21](=[O:22])[O:23][H:89])[H:90])([H:87])[H:88])([H:85])[H:86])=[O:13])[H:84])([C:16]([S:17][H:79])([H:80])[H:81])[H:83])=[O:19]>>[N:1]([C:2]([C@:3]([N:4]([H:55])[H:56])([C:5](=[O:6])[O:7][H:57])[H:58])([H:59])[H:60])([C:18]([C@@:15]([N:14]([C:12]([C:11]([C:10]([C@:9]([N:8]([H:91])[H:92])([C:21](=[O:22])[O:23][H:89])[H:90])([H:87])[H:88])([H:85])[H:86])=[O:13])[H:84])([C:16]([S:17][H:79])([H:80])[H:81])[H:83])=[O:19])[H:61].[H][O:46][P:47](=[O:48])([O:49][H:68])[O:50][H:69]
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-E753 - 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])-[#8:63]-[#15:64])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].([#6:19]-[#6@:20](-[#7:21])(-[#6:38])-[H:103].[#6:31]-[#6:32](=[#8:33])-[#8]-[H]).[#7:9](-[#6@:8])(-[H:114])-[H]>>([#7:9](-[#6@:8])(-[#6:32](-[#6:31])=[#8:33])-[H:114].[#7:21]-[#6@@:20](-[#6:19])(-[#6:38])-[H:103]).[#8:63](-[#15:64])-[H]
EVODEX.1-C175 - Reaction Operator C
[H]-[#8]-[#6:17].[H]-[#7:20].[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])-[#8:56]>>[#6:17]-[#7:20].[H]-[#8:56]
EVODEX.1-N87 - Reaction Operator N
[H]-[#8]-[#6:17](-[#6:16])=[#8:18].[H]-[#7:20](-[#6@:21])-[H:93].[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])-[#8:56]-[#15:57]>>[#6:16]-[#6:17](=[#8:18])-[#7:20](-[#6@:21])-[H:93].[H]-[#8:56]-[#15:57]
EVODEX.1-Em40 - Reaction Operator Em
[H]-[#8]-[#6:46](-[#6:44])=[#8:47].[H]-[#7:49]-[#6:50].[#8]-[#15](=[#8])(-[#8])-[#8:81]-[#15:78]>>[#6:44]-[#6:46](=[#8:47])-[#7:49]-[#6:50].[H]-[#8:81]-[#15:78]
EVODEX.1-Cm59 - Reaction Operator Cm
[#8]-[#6:46].[H]-[#7:49].[#15]-[#8:81]>>[#6:46]-[#7:49].[H]-[#8:81]
EVODEX.1-Nm45 - Reaction Operator Nm
[H]-[#8]-[#6:46](-[#6:44])=[#8:47].[H]-[#7:49]-[#6:50].[#8]-[#15](=[#8])(-[#8])-[#8:81]-[#15:78]>>[#6:44]-[#6:46](=[#8:47])-[#7:49]-[#6:50].[H]-[#8:81]-[#15:78]
Source Full Reactions
EVODEX.1-R7692
[H][N:1]([C:2]([C@:3]([N:4]([H:55])[H:56])([C:5](=[O:6])[O:7][H:57])[H:58])([H:59])[H:60])[H:61].[N:24]([C:25]1:[N:26]:[C:27]([H:63]):[N:28]:[C:29]2:[C:30]:1:[N:31]:[C:32]([H:64]):[N:33]:2[C@:34]1([H:65])[O:35][C@@:36]([C:37]([O:38][P:39](=[O:40])([O:41][H:66])[O:42][P:43](=[O:44])([O:45][H:67])[O:46][P:47](=[O:48])([O:49][H:68])[O:50][H:69])([H:70])[H:71])([H:72])[C@:51]([O:52][H:73])([H:74])[C@:53]1([O:54][H:75])[H:76])([H:77])[H:78].[N:8]([C@@:9]([C:10]([C:11]([C:12](=[O:13])[N:14]([C@@:15]([C:16]([S:17][H:79])([H:80])[H:81])([C:18](=[O:19])[O:20][H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])([C:21](=[O:22])[O:23][H:89])[H:90])([H:91])[H:92]>>[N:1]([C:2]([C@:3]([N:4]([H:55])[H:56])([C:5](=[O:6])[O:7][H:57])[H:58])([H:59])[H:60])([C:18]([C@@:15]([N:14]([C:12]([C:11]([C:10]([C@:9]([N:8]([H:91])[H:92])([C:21](=[O:22])[O:23][H:89])[H:90])([H:87])[H:88])([H:85])[H:86])=[O:13])[H:84])([C:16]([S:17][H:79])([H:80])[H:81])[H:83])=[O:19])[H:61].[O:20]([P:43]([O:42][P:39]([O:38][C:37]([C@@:36]1([H:72])[O:35][C@:34]([N:33]2:[C:29]3:[N:28]:[C:27]([H:63]):[N:26]:[C:25]([N:24]([H:77])[H:78]):[C:30]:3:[N:31]:[C:32]:2[H:64])([H:65])[C@@:53]([O:54][H:75])([H:76])[C@@:51]1([O:52][H:73])[H:74])([H:70])[H:71])(=[O:40])[O:41][H:66])(=[O:44])[O:45][H:67])[H:82].[H][O:46][P:47](=[O:48])([O:49][H:68])[O:50][H:69]