SMIRKS
[N:14](=[C:15]([N:16]([H:53])[H:54])[N:17]([C:18]([C:19]([C:20]([C@:21]([N:22]([C:23](=[O:24])[C@:25]1([H:55])[C:26]([H:56])([H:57])[C:27]([H:58])([H:59])[C:28]([H:60])([H:61])[N:29]1[C:30](=[O:31])[C@@:32]([N:33]([H:62])[H:63])([C:34]([C:35]1:[C:36]([H:64]):[C:37]([H:65]):[C:38]([H:66]):[C:39]([H:67]):[C:40]:1[H:68])([H:69])[H:70])[H:71])[H:72])([C:41](=[O:42])[O:43][H:73])[H:74])([H:75])[H:76])([H:77])[H:78])([H:79])[H:80])[H:81])[H:82]>>[H]C1:C(N([H])[C:41]([C@:21]([C:20]([C:19]([C:18]([N:17]([C:15](=[N:14][H:82])[N:16]([H:53])[H:54])[H:81])([H:79])[H:80])([H:77])[H:78])([H:75])[H:76])([N:22]([C:23](=[O:24])[C@:25]2([H:55])[C:26]([H:56])([H:57])[C:27]([H:58])([H:59])[C:28]([H:60])([H:61])[N:29]2[C:30](=[O:31])[C@@:32]([N:33]([H:62])[H:63])([C:34]([C:35]2:[C:36]([H:64]):[C:37]([H:65]):[C:38]([H:66]):[C:39]([H:67]):[C:40]:2[H:68])([H:69])[H:70])[H:71])[H:72])[H:74])=[O:42]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H].[H][O:43][H:73]
Derived Operators
EVODEX.1-F321 - Elemental Balance
| O | 2 |
| C | 10 |
| N | 1 |
| H | 9 |
EVODEX.1-M332 - Mass Difference
175.06337
EVODEX.1-E1104 - Reaction Operator E
[#8:14]=[#6:15](-[#8:16]-[H:33])-[#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].[#8:16](-[H:33])-[H]
EVODEX.1-C635 - Reaction Operator C
[#6:36]-[#8:38]>>[H]-[#6]1:[#6](-[#7](-[H])-[#6:36]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:38]
EVODEX.1-N790 - Reaction Operator N
[#6:36](-[#6@@:28])(=[#8:37])-[#8:38]-[H:80]>>[H]-[#6]1:[#6](-[#7](-[H])-[#6:36](-[#6@@:28])=[#8:37]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:38]-[H:80]
EVODEX.1-Em71 - Reaction Operator Em
[#6:19]-[#6:20](=[#8:21])-[#8:22]>>[#6]-[#7](-[H])-[#6:20](-[#6:19])=[#8:21].[H]-[#8:22]
EVODEX.1-Nm85 - Reaction Operator Nm
[#6:19]-[#6:20](=[#8:21])-[#8:22]>>[#6]-[#7](-[H])-[#6:20](-[#6:19])=[#8:21].[H]-[#8:22]
Source Full Reactions
EVODEX.1-R5850
[H][N:10]([C:9]1:[C:8]([H:45]):[C:7]2:[O:6]:[C:4](=[O:5]):[C:3]([H:44]):[C:2]([C:1]([H:50])([H:51])[H:52]):[C:13]:2:[C:12]([H:49]):[C:11]:1[H:48])[H:46].[N:14](=[C:15]([N:16]([H:53])[H:54])[N:17]([C:18]([C:19]([C:20]([C@:21]([N:22]([C:23](=[O:24])[C@:25]1([H:55])[C:26]([H:56])([H:57])[C:27]([H:58])([H:59])[C:28]([H:60])([H:61])[N:29]1[C:30](=[O:31])[C@@:32]([N:33]([H:62])[H:63])([C:34]([C:35]1:[C:36]([H:64]):[C:37]([H:65]):[C:38]([H:66]):[C:39]([H:67]):[C:40]:1[H:68])([H:69])[H:70])[H:71])[H:72])([C:41](=[O:42])[O:43][H:73])[H:74])([H:75])[H:76])([H:77])[H:78])([H:79])[H:80])[H:81])[H:82]>>[C:1]([C:2]1:[C:3]([H:44]):[C:4](=[O:5]):[O:6]:[C:7]2:[C:8]([H:45]):[C:9]([N:10]([C:41]([C@:21]([C:20]([C:19]([C:18]([N:17]([C:15](=[N:14][H:82])[N:16]([H:53])[H:54])[H:81])([H:79])[H:80])([H:77])[H:78])([H:75])[H:76])([N:22]([C:23](=[O:24])[C@:25]3([H:55])[C:26]([H:56])([H:57])[C:27]([H:58])([H:59])[C:28]([H:60])([H:61])[N:29]3[C:30](=[O:31])[C@@:32]([N:33]([H:62])[H:63])([C:34]([C:35]3:[C:36]([H:64]):[C:37]([H:65]):[C:38]([H:66]):[C:39]([H:67]):[C:40]:3[H:68])([H:69])[H:70])[H:71])[H:72])[H:74])=[O:42])[H:46]):[C:11]([H:48]):[C:12]([H:49]):[C:13]:1:2)([H:50])([H:51])[H:52].[H][O:43][H:73]