SMIRKS
[H]C1:C(O[C@@:6]2([H:51])[C@@:5]([N:4]([C:2]([C:1]([H:72])([H:73])[H:74])=[O:3])[H:71])([H:43])[C@:40]([O:41][H:69])([H:70])[C@@:24]([O:25][C@:26]3([H:56])[O:27][C@@:28]([C:29]([O:30][H:57])([H:58])[H:59])([H:60])[C@:31]([O:32][H:61])([H:62])[C@@:33]([O:34][H:63])([H:64])[C@:35]3([N:36]([C:37](=[O:38])[O:39][H:65])[H:66])[H:67])([H:68])[C@:21]([C:22]([O:23][H:52])([H:53])[H:54])([H:55])[O:20]2):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H].[H][O:42][H:75]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:43])[C@@:6]([O:42][H:75])([H:51])[O:20][C@@:21]([C:22]([O:23][H:52])([H:53])[H:54])([H:55])[C@:24]([O:25][C@:26]2([H:56])[O:27][C@@:28]([C:29]([O:30][H:57])([H:58])[H:59])([H:60])[C@:31]([O:32][H:61])([H:62])[C@@:33]([O:34][H:63])([H:64])[C@:35]2([N:36]([C:37](=[O:38])[O:39][H:65])[H:66])[H:67])([H:68])[C@@:40]1([O:41][H:69])[H:70])[H:71])([H:72])([H:73])[H:74]
Derived Operators
EVODEX.1-F231 - Elemental Balance
| O | -3 |
| C | -10 |
| H | -8 |
EVODEX.1-M48 - Mass Difference
-176.04734
EVODEX.1-E950 - Reaction Operator E
[#8:10]-[#6@:11](-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])(-[H:49])-[#6@@:25].[#8:39](-[H:71])-[H]>>[#8:10]-[#6@:11](-[#8:39]-[H:71])(-[H:49])-[#6@@:25]
EVODEX.1-C898 - Reaction Operator C
([H]-[#6]1:[#6](-[#8]-[#6@:6]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H].[#6@:30]-[#6@@:28]-[#6@@:21]).[H]-[#8:32]>>([#6:6]-[#8:32].[#6@:21]-[#6@:28]-[#6@@:30])
EVODEX.1-N1129 - Reaction Operator N
[H]-[#6]1:[#6](-[#8]-[#6@:6]2(-[H:41])-[#6@:5]-[#6@:30](-[#8:31])(-[H:49])-[#6@@:28](-[#8:29])(-[H:47])-[#6@@:21](-[#6:22])(-[H:45])-[#8:20]-2):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:32]-[H:54]>>[#6:6]1(-[#6@:5]-[#6@:30](-[#6@@:28](-[#6@@:21](-[#8:20]-1)(-[#6:22])-[H:45])(-[#8:29])-[H:47])(-[#8:31])-[H:49])(-[#8:32]-[H:54])-[H:41]
EVODEX.1-Em124 - Reaction Operator Em
[#6]-[#8]-[#6:13](-[#6:11])-[#8:27].[H]-[#8:39]>>[#6:11]-[#6:13](-[#8:39])-[#8:27]
EVODEX.1-Nm158 - Reaction Operator Nm
[#6]-[#8]-[#6:13](-[#6:11])-[#8:27].[H]-[#8:39]>>[#6:11]-[#6:13](-[#8:39])-[#8:27]
Source Full Reactions
EVODEX.1-R5192
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:43])[C@@:6]([O:7][C:8]2:[C:9]([H:44]):[C:10]([H:45]):[C:11]3:[C:12]([C:13]([H:46])([H:47])[H:48]):[C:14]([H:49]):[C:15](=[O:16]):[O:17]:[C:18]:3:[C:19]:2[H:50])([H:51])[O:20][C@@:21]([C:22]([O:23][H:52])([H:53])[H:54])([H:55])[C@:24]([O:25][C@:26]2([H:56])[O:27][C@@:28]([C:29]([O:30][H:57])([H:58])[H:59])([H:60])[C@:31]([O:32][H:61])([H:62])[C@@:33]([O:34][H:63])([H:64])[C@:35]2([N:36]([C:37](=[O:38])[O:39][H:65])[H:66])[H:67])([H:68])[C@@:40]1([O:41][H:69])[H:70])[H:71])([H:72])([H:73])[H:74].[H][O:42][H:75]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:43])[C@@:6]([O:42][H:75])([H:51])[O:20][C@@:21]([C:22]([O:23][H:52])([H:53])[H:54])([H:55])[C@:24]([O:25][C@:26]2([H:56])[O:27][C@@:28]([C:29]([O:30][H:57])([H:58])[H:59])([H:60])[C@:31]([O:32][H:61])([H:62])[C@@:33]([O:34][H:63])([H:64])[C@:35]2([N:36]([C:37](=[O:38])[O:39][H:65])[H:66])[H:67])([H:68])[C@@:40]1([O:41][H:69])[H:70])[H:71])([H:72])([H:73])[H:74].[H][O:7][C:8]1:[C:9]([H:44]):[C:10]([H:45]):[C:11]2:[C:12]([C:13]([H:46])([H:47])[H:48]):[C:14]([H:49]):[C:15](=[O:16]):[O:17]:[C:18]:2:[C:19]:1[H:50]