SMIRKS
[H]O[C:13]([C@@:2]([N:1]([H:80])[H:81])([C:3]([C:4]1:[C:5]([H:70]):[N:6]([H:71]):[C:7]2:[C:8]([H:72]):[C:9]([H:73]):[C:10]([H:74]):[C:11]([H:75]):[C:12]:1:2)([H:76])[H:77])[H:79])=[O:14]>>[H]OC(=O)[C@@]([H])(N([H])[C:13]([C@@:2]([N:1]([H:80])[H:81])([C:3]([C:4]1:[C:5]([H:70]):[N:6]([H:71]):[C:7]2:[C:8]([H:72]):[C:9]([H:73]):[C:10]([H:74]):[C:11]([H:75]):[C:12]:1:2)([H:76])[H:77])[H:79])=[O:14])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H]
Derived Operators
EVODEX.1-F191 - Elemental Balance
| C | 9 |
| O | 1 |
| N | 1 |
| H | 9 |
EVODEX.1-M125 - Mass Difference
147.06847
EVODEX.1-E889 - Reaction Operator E
[#6:12]-[#6:13](=[#8:14])-[#8]-[H]>>[#6:12]-[#6:13](=[#8:14])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]
EVODEX.1-C705 - Reaction Operator C
[H]-[#8]-[#6:9]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:9])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]
EVODEX.1-N870 - Reaction Operator N
[H]-[#8]-[#6:9](-[#6@@:2])=[#8:10]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:9](-[#6@@:2])=[#8:10])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]
EVODEX.1-Em11 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm11 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R7865
[H][N:16]([C@@:17]([C:18]([C:19]1:[C:20]([H:59]):[C:21]([H:60]):[C:22]([H:61]):[C:23]([H:62]):[C:24]:1[H:63])([H:64])[H:65])([C:25](=[O:26])[O:27][H:66])[H:67])[H:68].[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:70]):[N:6]([H:71]):[C:7]2:[C:8]([H:72]):[C:9]([H:73]):[C:10]([H:74]):[C:11]([H:75]):[C:12]:1:2)([H:76])[H:77])([C:13](=[O:14])[O:15][H:78])[H:79])([H:80])[H:81].[N:28]([C:29]1:[N:30]:[C:31]([H:82]):[N:32]:[C:33]2:[C:34]:1:[N:35]:[C:36]([H:83]):[N:37]:2[C@:38]1([H:84])[O:39][C@@:40]([C:41]([O:42][P:43](=[O:44])([O:45][H:85])[O:46][P:47](=[O:48])([O:49][H:86])[O:50][P:51](=[O:52])([O:53][H:87])[O:54][H:88])([H:89])[H:90])([H:91])[C@:55]([O:56][H:92])([H:93])[C@:57]1([O:58][H:94])[H:95])([H:96])[H:97]>>[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:70]):[N:6]([H:71]):[C:7]2:[C:8]([H:72]):[C:9]([H:73]):[C:10]([H:74]):[C:11]([H:75]):[C:12]:1:2)([H:76])[H:77])([C:13](=[O:14])[N:16]([C@@:17]([C:18]([C:19]1:[C:20]([H:59]):[C:21]([H:60]):[C:22]([H:61]):[C:23]([H:62]):[C:24]:1[H:63])([H:64])[H:65])([C:25](=[O:26])[O:27][H:66])[H:67])[H:68])[H:79])([H:80])[H:81].[O:15]([P:47]([O:46][P:43]([O:42][C:41]([C@@:40]1([H:91])[O:39][C@:38]([N:37]2:[C:33]3:[N:32]:[C:31]([H:82]):[N:30]:[C:29]([N:28]([H:96])[H:97]):[C:34]:3:[N:35]:[C:36]:2[H:83])([H:84])[C@@:57]([O:58][H:94])([H:95])[C@@:55]1([O:56][H:92])[H:93])([H:89])[H:90])(=[O:44])[O:45][H:85])(=[O:48])[O:49][H:86])[H:78].[H][O:50][P:51](=[O:52])([O:53][H:87])[O:54][H:88]