SMIRKS
[H]O[C:13]([C@@:2]([N:1]([H:77])[H:78])([C:3]([C:4]1:[C:5]([H:67]):[N:6]([H:68]):[C:7]2:[C:8]([H:69]):[C:9]([H:70]):[C:10]([H:71]):[C:11]([H:72]):[C:12]:1:2)([H:73])[H:74])[H:76])=[O:14]>>[H]OC(=O)[C@@]([H])(N([H])[C:13]([C@@:2]([N:1]([H:77])[H:78])([C:3]([C:4]1:[C:5]([H:67]):[N:6]([H:68]):[C:7]2:[C:8]([H:69]):[C:9]([H:70]):[C:10]([H:71]):[C:11]([H:72]):[C:12]:1:2)([H:73])[H:74])[H:76])=[O:14])C([H])([H])C1:N:C([H]):N([H]):C:1[H]
Derived Operators
EVODEX.1-F32 - Elemental Balance
| O | 1 |
| C | 6 |
| N | 3 |
| H | 7 |
EVODEX.1-M97 - Mass Difference
137.05901
EVODEX.1-E478 - Reaction Operator E
[#6:8](-[#6@:6])(=[#8:9])-[#8]-[H]>>[#6:8](-[#6@:6])(=[#8:9])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6](-[H]):[#7]:1)(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]
EVODEX.1-C794 - Reaction Operator C
[H]-[#8]-[#6:22]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:22])-[#6](-[H])(-[H])-[#6]1:[#7]:[#6](-[H]):[#7](-[H]):[#6]:1-[H]
EVODEX.1-N1005 - Reaction Operator N
[H]-[#8]-[#6:22](-[#6@@:13])=[#8:23]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:22](-[#6@@:13])=[#8:23])-[#6](-[H])(-[H])-[#6]1:[#7]:[#6](-[H]):[#7](-[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-R7808
[H][N:16]([C@@:17]([C:18]([C:19]1:[C:20]([H:58]):[N:21]([H:59]):[C:22]([H:60]):[N:23]:1)([H:61])[H:62])([C:24](=[O:25])[O:26][H:63])[H:64])[H:65].[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:67]):[N:6]([H:68]):[C:7]2:[C:8]([H:69]):[C:9]([H:70]):[C:10]([H:71]):[C:11]([H:72]):[C:12]:1:2)([H:73])[H:74])([C:13](=[O:14])[O:15][H:75])[H:76])([H:77])[H:78].[N:27]([C:28]1:[N:29]:[C:30]([H:79]):[N:31]:[C:32]2:[C:33]:1:[N:34]:[C:35]([H:80]):[N:36]:2[C@:37]1([H:81])[O:38][C@@:39]([C:40]([O:41][P:42](=[O:43])([O:44][H:82])[O:45][P:46](=[O:47])([O:48][H:83])[O:49][P:50](=[O:51])([O:52][H:84])[O:53][H:85])([H:86])[H:87])([H:88])[C@:54]([O:55][H:89])([H:90])[C@:56]1([O:57][H:91])[H:92])([H:93])[H:94]>>[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:67]):[N:6]([H:68]):[C:7]2:[C:8]([H:69]):[C:9]([H:70]):[C:10]([H:71]):[C:11]([H:72]):[C:12]:1:2)([H:73])[H:74])([C:13](=[O:14])[N:16]([C@@:17]([C:18]([C:19]1:[C:20]([H:58]):[N:21]([H:59]):[C:22]([H:60]):[N:23]:1)([H:61])[H:62])([C:24](=[O:25])[O:26][H:63])[H:64])[H:65])[H:76])([H:77])[H:78].[O:15]([P:46]([O:45][P:42]([O:41][C:40]([C@@:39]1([H:88])[O:38][C@:37]([N:36]2:[C:32]3:[N:31]:[C:30]([H:79]):[N:29]:[C:28]([N:27]([H:93])[H:94]):[C:33]:3:[N:34]:[C:35]:2[H:80])([H:81])[C@@:56]([O:57][H:91])([H:92])[C@@:54]1([O:55][H:89])[H:90])([H:86])[H:87])(=[O:43])[O:44][H:82])(=[O:47])[O:48][H:83])[H:75].[H][O:49][P:50](=[O:51])([O:52][H:84])[O:53][H:85]