SMIRKS
[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:61])([H:62])[H:63])([H:59])[H:60])([H:57])[H:58])([C:7](=[O:8])[O:9][H:55])[H:56])[H:53].[H]O[C:19]([C@@:11]([N:10]([H:73])[H:74])([C:12]([C:13]1:[C:14]([H:64]):[C:15]([H:65]):[C:16]([H:66]):[C:17]([H:67]):[C:18]:1[H:68])([H:69])[H:70])[H:72])=[O:20].[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:44][P:45](=[O:46])([O:47][H:80])[O:48][H:81]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:19]([C@@:11]([N:10]([H:73])[H:74])([C:12]([C:13]1:[C:14]([H:64]):[C:15]([H:65]):[C:16]([H:66]):[C:17]([H:67]):[C:18]:1[H:68])([H:69])[H:70])[H:72])=[O:20])[H:53])([C:7](=[O:8])[O:9][H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])([H:62])[H:63].[H][O:44][P:45](=[O:46])([O:47][H:80])[O:48][H:81]
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-E760 - Reaction Operator E
[#6:2]-[#6:3](=[#8:4])-[#8]-[H].[#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])-[#8:42]-[#15:43])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#7:6](-[#6@:7])(-[H:84])-[H]>>[#6:2]-[#6:3](=[#8:4])-[#7:6](-[#6@:7])-[H:84].[#8:42](-[#15:43])-[H]
EVODEX.1-C807 - Reaction Operator C
[H]-[#7:6]-[#6@@:5].[H]-[#8]-[#6:19].[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])-[#8:44]>>[#7:6](-[#6@:5])-[#6:19].[H]-[#8:44]
EVODEX.1-N1018 - Reaction Operator N
[H]-[#7:6](-[#6@@:5](-[#6:4])(-[#6:7])-[H:56])-[H:53].[H]-[#8]-[#6:19](-[#6@@:11])=[#8:20].[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])-[#8:44]-[#15:45]>>[#6:4]-[#6@:5](-[#7:6](-[#6:19](-[#6@@:11])=[#8:20])-[H:53])(-[#6:7])-[H:56].[H]-[#8:44]-[#15:45]
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-R7783
[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:61])([H:62])[H:63])([H:59])[H:60])([H:57])[H:58])([C:7](=[O:8])[O:9][H:55])[H:56])[H:53].[N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:64]):[C:15]([H:65]):[C:16]([H:66]):[C:17]([H:67]):[C:18]:1[H:68])([H:69])[H:70])([C:19](=[O:20])[O:21][H:71])[H:72])([H:73])[H:74].[N:22]([C:23]1:[N:24]:[C:25]([H:75]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:76]):[N:31]:2[C@:32]1([H:77])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:78])[O:40][P:41](=[O:42])([O:43][H:79])[O:44][P:45](=[O:46])([O:47][H:80])[O:48][H:81])([H:82])[H:83])([H:84])[C@:49]([O:50][H:85])([H:86])[C@:51]1([O:52][H:87])[H:88])([H:89])[H:90]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:19]([C@@:11]([N:10]([H:73])[H:74])([C:12]([C:13]1:[C:14]([H:64]):[C:15]([H:65]):[C:16]([H:66]):[C:17]([H:67]):[C:18]:1[H:68])([H:69])[H:70])[H:72])=[O:20])[H:53])([C:7](=[O:8])[O:9][H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])([H:62])[H:63].[O:21]([P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:84])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:75]):[N:24]:[C:23]([N:22]([H:89])[H:90]):[C:28]:3:[N:29]:[C:30]:2[H:76])([H:77])[C@@:51]([O:52][H:87])([H:88])[C@@:49]1([O:50][H:85])[H:86])([H:82])[H:83])(=[O:38])[O:39][H:78])(=[O:42])[O:43][H:79])[H:71].[H][O:44][P:45](=[O:46])([O:47][H:80])[O:48][H:81]