SMIRKS
[H]O[C:10]([C@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:96])[N:3]([H:83])[H:84])[H:95])([H:93])[H:94])([H:91])[H:92])([H:89])[H:90])([N:9]([H:85])[H:86])[H:88])=[O:11]>>[H]OC(=O)[C@@]([H])(N([H])[C:10]([C@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:96])[N:3]([H:83])[H:84])[H:95])([H:93])[H:94])([H:91])[H:92])([H:89])[H:90])([N:9]([H:85])[H:86])[H:88])=[O:11])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-R7752
[H][N:13]([C@@:14]([C:15]([C:16]1:[C:17]([H:56]):[C:18]([H:57]):[C:19]([H:58]):[C:20]([H:59]):[C:21]:1[H:60])([H:61])[H:62])([C:22](=[O:23])[O:24][H:63])[H:64])[H:65].[N:25]([C:26]1:[N:27]:[C:28]([H:67]):[N:29]:[C:30]2:[C:31]:1:[N:32]:[C:33]([H:68]):[N:34]:2[C@:35]1([H:69])[O:36][C@@:37]([C:38]([O:39][P:40](=[O:41])([O:42][H:70])[O:43][P:44](=[O:45])([O:46][H:71])[O:47][P:48](=[O:49])([O:50][H:72])[O:51][H:73])([H:74])[H:75])([H:76])[C@:52]([O:53][H:77])([H:78])[C@:54]1([O:55][H:79])[H:80])([H:81])[H:82].[N:1](=[C:2]([N:3]([H:83])[H:84])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([H:85])[H:86])([C:10](=[O:11])[O:12][H:87])[H:88])([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:95])[H:96]>>[N:1](=[C:2]([N:3]([H:83])[H:84])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([H:85])[H:86])([C:10](=[O:11])[N:13]([C@@:14]([C:15]([C:16]1:[C:17]([H:56]):[C:18]([H:57]):[C:19]([H:58]):[C:20]([H:59]):[C:21]:1[H:60])([H:61])[H:62])([C:22](=[O:23])[O:24][H:63])[H:64])[H:65])[H:88])([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:95])[H:96].[O:12]([P:44]([O:43][P:40]([O:39][C:38]([C@@:37]1([H:76])[O:36][C@:35]([N:34]2:[C:30]3:[N:29]:[C:28]([H:67]):[N:27]:[C:26]([N:25]([H:81])[H:82]):[C:31]:3:[N:32]:[C:33]:2[H:68])([H:69])[C@@:54]([O:55][H:79])([H:80])[C@@:52]1([O:53][H:77])[H:78])([H:74])[H:75])(=[O:41])[O:42][H:70])(=[O:45])[O:46][H:71])[H:87].[H][O:47][P:48](=[O:49])([O:50][H:72])[O:51][H:73]