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]OP(=O)(O[H])O[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]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[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]
Derived Operators
EVODEX.1-F580 - Elemental Balance
| P | -1 |
| O | -1 |
| C | 9 |
| N | 1 |
| H | 8 |
EVODEX.1-M547 - Mass Difference
83.09704
EVODEX.1-E1404 - Reaction Operator E
([#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:47]-[#6@@:46](-[#6@@:31])(-[H:61])-[#6@:48](-[#6@:29])(-[#8:49])-[H:63]).[#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]-[H].[#8:49]-[#6@:48](-[#6@:29])(-[H:63])-[#6@@:46](-[#6@@:31])(-[#8:47])-[H:61])
EVODEX.1-C852 - Reaction Operator C
[H]-[#7:1].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]>>[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]
EVODEX.1-N1063 - Reaction Operator N
[H]-[#7:1](-[#6@@:2])-[H:57].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]>>[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]
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]