SMIRKS
[H][N:14]([C@@:15]([C:16]([C:17]1:[C:18]([H:57]):[C:19]([H:58]):[C:20]([H:59]):[C:21]([H:60]):[C:22]:1[H:61])([H:62])[H:63])([C:23](=[O:24])[O:25][H:64])[H:65])[H:66].[H]OP(=O)(O[H])O[P:45]([O:44][P:41]([O:40][C:39]([C@@:38]1([H:88])[O:37][C@:36]([N:35]2:[C:31]3:[N:30]:[C:29]([H:79]):[N:28]:[C:27]([N:26]([H:93])[H:94]):[C:32]:3:[N:33]:[C:34]:2[H:80])([H:81])[C@@:55]([O:56][H:91])([H:92])[C@@:53]1([O:54][H:89])[H:90])([H:86])[H:87])(=[O:42])[O:43][H:82])(=[O:46])[O:47][H:83]>>[H]OC1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:14]([C@@:15]([C:16]([C:17]2:[C:18]([H:57]):[C:19]([H:58]):[C:20]([H:59]):[C:21]([H:60]):[C:22]:2[H:61])([H:62])[H:63])([C:23](=[O:24])[O:25][H:64])[H:65])[H:66])N([H])[H]):C([H]):C:1[H].[H]O[P:45]([O:44][P:41]([O:40][C:39]([C@@:38]1([H:88])[O:37][C@:36]([N:35]2:[C:31]3:[N:30]:[C:29]([H:79]):[N:28]:[C:27]([N:26]([H:93])[H:94]):[C:32]:3:[N:33]:[C:34]:2[H:80])([H:81])[C@@:55]([O:56][H:91])([H:92])[C@@:53]1([O:54][H:89])[H:90])([H:86])[H:87])(=[O:42])[O:43][H:82])(=[O:46])[O:47][H:83]
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-R7820
[H][N:14]([C@@:15]([C:16]([C:17]1:[C:18]([H:57]):[C:19]([H:58]):[C:20]([H:59]):[C:21]([H:60]):[C:22]:1[H:61])([H:62])[H:63])([C:23](=[O:24])[O:25][H:64])[H:65])[H:66].[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:68]):[C:6]([H:69]):[C:7]([O:8][H:70]):[C:9]([H:71]):[C:10]:1[H:72])([H:73])[H:74])([C:11](=[O:12])[O:13][H:75])[H:76])([H:77])[H:78].[N:26]([C:27]1:[N:28]:[C:29]([H:79]):[N:30]:[C:31]2:[C:32]:1:[N:33]:[C:34]([H:80]):[N:35]:2[C@:36]1([H:81])[O:37][C@@:38]([C:39]([O:40][P:41](=[O:42])([O:43][H:82])[O:44][P:45](=[O:46])([O:47][H:83])[O:48][P:49](=[O:50])([O:51][H:84])[O:52][H:85])([H:86])[H:87])([H:88])[C@:53]([O:54][H:89])([H:90])[C@:55]1([O:56][H:91])[H:92])([H:93])[H:94]>>[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:68]):[C:6]([H:69]):[C:7]([O:8][H:70]):[C:9]([H:71]):[C:10]:1[H:72])([H:73])[H:74])([C:11](=[O:12])[N:14]([C@@:15]([C:16]([C:17]1:[C:18]([H:57]):[C:19]([H:58]):[C:20]([H:59]):[C:21]([H:60]):[C:22]:1[H:61])([H:62])[H:63])([C:23](=[O:24])[O:25][H:64])[H:65])[H:66])[H:76])([H:77])[H:78].[O:13]([P:45]([O:44][P:41]([O:40][C:39]([C@@:38]1([H:88])[O:37][C@:36]([N:35]2:[C:31]3:[N:30]:[C:29]([H:79]):[N:28]:[C:27]([N:26]([H:93])[H:94]):[C:32]:3:[N:33]:[C:34]:2[H:80])([H:81])[C@@:55]([O:56][H:91])([H:92])[C@@:53]1([O:54][H:89])[H:90])([H:86])[H:87])(=[O:42])[O:43][H:82])(=[O:46])[O:47][H:83])[H:75].[H][O:48][P:49](=[O:50])([O:51][H:84])[O:52][H:85]