SMIRKS
[H]O[C:34]([C@@:26]([N:25]([C:23]([C@@:22]1([H:80])[N:18]([C:16]([C@:4]([C:2]([C:1]([H:83])([H:84])[H:85])([C:3]([H:50])([H:51])[H:52])[H:82])([N:5]([C:6](=[O:7])[O:8][C:9]([C:10]2:[C:11]([H:53]):[C:12]([H:54]):[C:13]([H:55]):[C:14]([H:56]):[C:15]:2[H:57])([H:58])[H:59])[H:60])[H:81])=[O:17])[C:19]([H:61])([H:62])[C:20]([H:63])([H:64])[C:21]1([H:65])[H:66])=[O:24])[H:79])([C:27]([C:28]([C:29]([N:30]([C:31](=[N:32][H:67])[N:33]([H:68])[H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])[H:78])=[O:35]>>[H]C1:C(N([H])[C:34]([C@@:26]([N:25]([C:23]([C@@:22]2([H:80])[N:18]([C:16]([C@:4]([C:2]([C:1]([H:83])([H:84])[H:85])([C:3]([H:50])([H:51])[H:52])[H:82])([N:5]([C:6](=[O:7])[O:8][C:9]([C:10]3:[C:11]([H:53]):[C:12]([H:54]):[C:13]([H:55]):[C:14]([H:56]):[C:15]:3[H:57])([H:58])[H:59])[H:60])[H:81])=[O:17])[C:19]([H:61])([H:62])[C:20]([H:63])([H:64])[C:21]2([H:65])[H:66])=[O:24])[H:79])([C:27]([C:28]([C:29]([N:30]([C:31](=[N:32][H:67])[N:33]([H:68])[H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])[H:78])=[O:35]):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-R5837
[C:1]([C:2]([C:3]([H:50])([H:51])[H:52])([C@:4]([N:5]([C:6](=[O:7])[O:8][C:9]([C:10]1:[C:11]([H:53]):[C:12]([H:54]):[C:13]([H:55]):[C:14]([H:56]):[C:15]:1[H:57])([H:58])[H:59])[H:60])([C:16](=[O:17])[N:18]1[C:19]([H:61])([H:62])[C:20]([H:63])([H:64])[C:21]([H:65])([H:66])[C@:22]1([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28]([C:29]([N:30]([C:31](=[N:32][H:67])[N:33]([H:68])[H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([C:34](=[O:35])[O:36][H:77])[H:78])[H:79])[H:80])[H:81])[H:82])([H:83])([H:84])[H:85].[H][N:46]([C:45]1:[C:44]([H:87]):[C:43]2:[O:42]:[C:40](=[O:41]):[C:39]([H:86]):[C:38]([C:37]([H:92])([H:93])[H:94]):[C:49]:2:[C:48]([H:91]):[C:47]:1[H:90])[H:88]>>[C:1]([C:2]([C:3]([H:50])([H:51])[H:52])([C@:4]([N:5]([C:6](=[O:7])[O:8][C:9]([C:10]1:[C:11]([H:53]):[C:12]([H:54]):[C:13]([H:55]):[C:14]([H:56]):[C:15]:1[H:57])([H:58])[H:59])[H:60])([C:16](=[O:17])[N:18]1[C:19]([H:61])([H:62])[C:20]([H:63])([H:64])[C:21]([H:65])([H:66])[C@:22]1([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28]([C:29]([N:30]([C:31](=[N:32][H:67])[N:33]([H:68])[H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([C:34](=[O:35])[N:46]([C:45]1:[C:44]([H:87]):[C:43]2:[O:42]:[C:40](=[O:41]):[C:39]([H:86]):[C:38]([C:37]([H:92])([H:93])[H:94]):[C:49]:2:[C:48]([H:91]):[C:47]:1[H:90])[H:88])[H:78])[H:79])[H:80])[H:81])[H:82])([H:83])([H:84])[H:85].[H][O:36][H:77]