SMIRKS
[H]O[C:44]([C@:21]([C:20]([C:19]([C:18]([N:17]([C:15](=[N:14][H:87])[N:16]([H:56])[H:57])[H:86])([H:84])[H:85])([H:82])[H:83])([H:80])[H:81])([N:22]([C:23](=[O:24])[C@:25]([C:26]([C:27]([C:28]([N:29]([C:30](=[N:31][H:58])[N:32]([H:59])[H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([N:33]([C:34](=[O:35])[O:36][C:37]([C:38]1:[C:39]([H:68]):[C:40]([H:69]):[C:41]([H:70]):[C:42]([H:71]):[C:43]:1[H:72])([H:73])[H:74])[H:75])[H:76])[H:77])[H:79])=[O:45]>>[H]C1:C(N([H])[C:44]([C@:21]([C:20]([C:19]([C:18]([N:17]([C:15](=[N:14][H:87])[N:16]([H:56])[H:57])[H:86])([H:84])[H:85])([H:82])[H:83])([H:80])[H:81])([N:22]([C:23](=[O:24])[C@:25]([C:26]([C:27]([C:28]([N:29]([C:30](=[N:31][H:58])[N:32]([H:59])[H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([N:33]([C:34](=[O:35])[O:36][C:37]([C:38]2:[C:39]([H:68]):[C:40]([H:69]):[C:41]([H:70]):[C:42]([H:71]):[C:43]:2[H:72])([H:73])[H:74])[H:75])[H:76])[H:77])[H:79])=[O:45]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H]
Derived Operators
EVODEX.1-F211 - Elemental Balance
| O | 1 |
| C | 10 |
| N | 1 |
| H | 7 |
EVODEX.1-M282 - Mass Difference
157.05281
EVODEX.1-E918 - Reaction Operator E
[#8:14]=[#6:15](-[#8]-[H])-[#6:17]>>[#6](-[#6]1:[#6](-[H]):[#6](=[#8]):[#8]:[#6]2:[#6](-[H]):[#6](-[#7](-[#6:15](=[#8:14])-[#6:17])-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])(-[H])-[H]
EVODEX.1-C627 - Reaction Operator C
[H]-[#8]-[#6:48]>>[H]-[#6]1:[#6](-[#7](-[H])-[#6:48]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H]
EVODEX.1-N782 - Reaction Operator N
[H]-[#8]-[#6:48](-[#6@@:40])=[#8:49]>>[H]-[#6]1:[#6](-[#7](-[H])-[#6:48](-[#6@@:40])=[#8:49]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#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-R5861
[H][N:10]([C:9]1:[C:8]([H:48]):[C:7]2:[O:6]:[C:4](=[O:5]):[C:3]([H:47]):[C:2]([C:1]([H:53])([H:54])[H:55]):[C:13]:2:[C:12]([H:52]):[C:11]:1[H:51])[H:49].[N:14](=[C:15]([N:16]([H:56])[H:57])[N:17]([C:18]([C:19]([C:20]([C@:21]([N:22]([C:23](=[O:24])[C@:25]([C:26]([C:27]([C:28]([N:29]([C:30](=[N:31][H:58])[N:32]([H:59])[H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([N:33]([C:34](=[O:35])[O:36][C:37]([C:38]1:[C:39]([H:68]):[C:40]([H:69]):[C:41]([H:70]):[C:42]([H:71]):[C:43]:1[H:72])([H:73])[H:74])[H:75])[H:76])[H:77])([C:44](=[O:45])[O:46][H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])[H:86])[H:87]>>[C:1]([C:2]1:[C:3]([H:47]):[C:4](=[O:5]):[O:6]:[C:7]2:[C:8]([H:48]):[C:9]([N:10]([C:44]([C@:21]([C:20]([C:19]([C:18]([N:17]([C:15](=[N:14][H:87])[N:16]([H:56])[H:57])[H:86])([H:84])[H:85])([H:82])[H:83])([H:80])[H:81])([N:22]([C:23](=[O:24])[C@:25]([C:26]([C:27]([C:28]([N:29]([C:30](=[N:31][H:58])[N:32]([H:59])[H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([N:33]([C:34](=[O:35])[O:36][C:37]([C:38]3:[C:39]([H:68]):[C:40]([H:69]):[C:41]([H:70]):[C:42]([H:71]):[C:43]:3[H:72])([H:73])[H:74])[H:75])[H:76])[H:77])[H:79])=[O:45])[H:49]):[C:11]([H:51]):[C:12]([H:52]):[C:13]:1:2)([H:53])([H:54])[H:55].[H][O:46][H:78]