SMIRKS
[H][N:1]([C:2]([S:3](=[O:4])(=[O:5])[O:6][H:54])([H:55])[H:56])[H:57].[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:45][P:46](=[O:47])([O:48][H:64])[O:49][H:65].[H]O[C:17]([C@@:14]([N:13]([C:11]([C:10]([C:9]([C@:8]([N:7]([H:87])[H:88])([C:20](=[O:21])[O:22][H:85])[H:86])([H:83])[H:84])([H:81])[H:82])=[O:12])[H:80])([C:15]([S:16][H:75])([H:76])[H:77])[H:79])=[O:18]>>[N:1]([C:2]([S:3](=[O:4])(=[O:5])[O:6][H:54])([H:55])[H:56])([C:17]([C@@:14]([N:13]([C:11]([C:10]([C:9]([C@:8]([N:7]([H:87])[H:88])([C:20](=[O:21])[O:22][H:85])[H:86])([H:83])[H:84])([H:81])[H:82])=[O:12])[H:80])([C:15]([S:16][H:75])([H:76])[H:77])[H:79])=[O:18])[H:57].[H][O:45][P:46](=[O:47])([O:48][H:64])[O:49][H:65]
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-R7691
[H][N:1]([C:2]([S:3](=[O:4])(=[O:5])[O:6][H:54])([H:55])[H:56])[H:57].[N:23]([C:24]1:[N:25]:[C:26]([H:59]):[N:27]:[C:28]2:[C:29]:1:[N:30]:[C:31]([H:60]):[N:32]:2[C@:33]1([H:61])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:62])[O:41][P:42](=[O:43])([O:44][H:63])[O:45][P:46](=[O:47])([O:48][H:64])[O:49][H:65])([H:66])[H:67])([H:68])[C@:50]([O:51][H:69])([H:70])[C@:52]1([O:53][H:71])[H:72])([H:73])[H:74].[N:7]([C@@:8]([C:9]([C:10]([C:11](=[O:12])[N:13]([C@@:14]([C:15]([S:16][H:75])([H:76])[H:77])([C:17](=[O:18])[O:19][H:78])[H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([C:20](=[O:21])[O:22][H:85])[H:86])([H:87])[H:88]>>[N:1]([C:2]([S:3](=[O:4])(=[O:5])[O:6][H:54])([H:55])[H:56])([C:17]([C@@:14]([N:13]([C:11]([C:10]([C:9]([C@:8]([N:7]([H:87])[H:88])([C:20](=[O:21])[O:22][H:85])[H:86])([H:83])[H:84])([H:81])[H:82])=[O:12])[H:80])([C:15]([S:16][H:75])([H:76])[H:77])[H:79])=[O:18])[H:57].[O:19]([P:42]([O:41][P:38]([O:37][C:36]([C@@:35]1([H:68])[O:34][C@:33]([N:32]2:[C:28]3:[N:27]:[C:26]([H:59]):[N:25]:[C:24]([N:23]([H:73])[H:74]):[C:29]:3:[N:30]:[C:31]:2[H:60])([H:61])[C@@:52]([O:53][H:71])([H:72])[C@@:50]1([O:51][H:69])[H:70])([H:66])[H:67])(=[O:39])[O:40][H:62])(=[O:43])[O:44][H:63])[H:78].[H][O:45][P:46](=[O:47])([O:48][H:64])[O:49][H:65]