SMIRKS
[H][N:1]([C@@:2]([C:3]([S:4][H:52])([H:53])[H:54])([C:5](=[O:6])[O:7][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:43][P:44](=[O:45])([O:46][H:64])[O:47][H:65]>>[H]OC1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:1]([C@@:2]([C:3]([S:4][H:52])([H:53])[H:54])([C:5](=[O:6])[O:7][H:55])[H:56])[H:57])N([H])[H]):C([H]):C:1[H].[H][O:43][P:44](=[O:45])([O:46][H:64])[O:47][H:65]
Derived Operators
EVODEX.1-F451 - Elemental Balance
| P | -2 |
| O | -7 |
| C | -1 |
| N | -4 |
| H | -4 |
EVODEX.1-M434 - Mass Difference
-245.95562
EVODEX.1-E1260 - 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])-[#8:41]-[#15:42])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#7:1](-[#6:2])(-[H:69])-[H]>>[#7:1](-[#6:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])=[#8])-[H:69].[#8:41](-[#15:42])-[H]
EVODEX.1-C854 - Reaction Operator C
[H]-[#7:1].[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])-[#8:43]>>[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:43]
EVODEX.1-N1065 - Reaction Operator N
[H]-[#7:1](-[#6@@:2])-[H:57].[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])-[#8:43]-[#15:44]>>[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1](-[#6@@:2])-[H:57])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:43]-[#15:44]
EVODEX.1-Em27 - Reaction Operator Em
[H]-[#7:1]-[#6:2].[#8]-[#15](=[#8])(-[#8])-[#8:43]-[#15:44]>>[#6]-[#6](=[#8])-[#7:1]-[#6:2].[H]-[#8:43]-[#15:44]
EVODEX.1-Nm27 - Reaction Operator Nm
[H]-[#7:1]-[#6:2].[#8]-[#15](=[#8])(-[#8])-[#8:43]-[#15:44]>>[#6]-[#6](=[#8])-[#7:1]-[#6:2].[H]-[#8:43]-[#15:44]
Source Full Reactions
EVODEX.1-R7866
[H][N:1]([C@@:2]([C:3]([S:4][H:52])([H:53])[H:54])([C:5](=[O:6])[O:7][H:55])[H:56])[H:57].[N:21]([C:22]1:[N:23]:[C:24]([H:59]):[N:25]:[C:26]2:[C:27]:1:[N:28]:[C:29]([H:60]):[N:30]:2[C@:31]1([H:61])[O:32][C@@:33]([C:34]([O:35][P:36](=[O:37])([O:38][H:62])[O:39][P:40](=[O:41])([O:42][H:63])[O:43][P:44](=[O:45])([O:46][H:64])[O:47][H:65])([H:66])[H:67])([H:68])[C@:48]([O:49][H:69])([H:70])[C@:50]1([O:51][H:71])[H:72])([H:73])[H:74].[N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:75]):[C:13]([H:76]):[C:14]([O:15][H:77]):[C:16]([H:78]):[C:17]:1[H:79])([H:80])[H:81])([C:18](=[O:19])[O:20][H:82])[H:83])([H:84])[H:85]>>[N:1]([C@@:2]([C:3]([S:4][H:52])([H:53])[H:54])([C:5](=[O:6])[O:7][H:55])[H:56])([C:18]([C@@:9]([N:8]([H:84])[H:85])([C:10]([C:11]1:[C:12]([H:75]):[C:13]([H:76]):[C:14]([O:15][H:77]):[C:16]([H:78]):[C:17]:1[H:79])([H:80])[H:81])[H:83])=[O:19])[H:57].[O:20]([P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:68])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:59]):[N:23]:[C:22]([N:21]([H:73])[H:74]):[C:27]:3:[N:28]:[C:29]:2[H:60])([H:61])[C@@:50]([O:51][H:71])([H:72])[C@@:48]1([O:49][H:69])[H:70])([H:66])[H:67])(=[O:37])[O:38][H:62])(=[O:41])[O:42][H:63])[H:82].[H][O:43][P:44](=[O:45])([O:46][H:64])[O:47][H:65]