SMIRKS
[H]OC1:C([H]):C([H]):C(C(=O)O[C@:9]2([H:58])[O:10][C@@:11]([C:12]([O:13][H:59])([H:60])[H:61])([H:62])[C@:14]([O:15][H:63])([H:64])[C@@:16]([O:17][H:65])([H:66])[C@:18]2([O:19][H:67])[H:68]):C([H]):C:1OC([H])([H])[H].[H][O:37][C:36]1:[C:35]([H:78]):[C:33]([O:34][H:77]):[C:32]2:[C:31]([H:76]):[C:30]([O:29][C@:28]3([H:86])[O:27][C@@:26]([C:25]([O:24][H:95])([H:93])[H:94])([H:75])[C@:55]([O:56][H:91])([H:92])[C@@:53]([O:54][H:89])([H:90])[C@:51]3([O:52][H:87])[H:88]):[C:41]([C:42]3:[C:43]([H:81]):[C:44]([O:45][H:82]):[C:46]([O:47][H:83]):[C:48]([O:49][H:84]):[C:50]:3[H:85]):[O+:40]:[C:39]:2:[C:38]:1[H:80]>>[C@@:9]1([O:37][C:36]2:[C:35]([H:78]):[C:33]([O:34][H:77]):[C:32]3:[C:31]([H:76]):[C:30]([O:29][C@:28]4([H:86])[O:27][C@@:26]([C:25]([O:24][H:95])([H:93])[H:94])([H:75])[C@:55]([O:56][H:91])([H:92])[C@@:53]([O:54][H:89])([H:90])[C@:51]4([O:52][H:87])[H:88]):[C:41]([C:42]4:[C:43]([H:81]):[C:44]([O:45][H:82]):[C:46]([O:47][H:83]):[C:48]([O:49][H:84]):[C:50]:4[H:85]):[O+:40]:[C:39]:3:[C:38]:2[H:80])([H:58])[O:10][C@@:11]([C:12]([O:13][H:59])([H:60])[H:61])([H:62])[C@:14]([O:15][H:63])([H:64])[C@@:16]([O:17][H:65])([H:66])[C@:18]1([O:19][H:67])[H:68]
Derived Operators
EVODEX.1-F192 - Elemental Balance
| C | -8 |
| O | -4 |
| H | -8 |
EVODEX.1-M273 - Mass Difference
-168.04224
EVODEX.1-E890 - Reaction Operator E
[#6](-[#8]-[#6]1:[#6](-[H]):[#6](-[#6](=[#8])-[#8]-[#6@:9](-[H:56])(-[#8:10])-[#6@:18]):[#6](-[H]):[#6](-[H]):[#6]:1-[#8]-[H])(-[H])(-[H])-[H].([#6:36]-[#8:37]-[H].[#8:50]-[#6@:49](-[#6@:28])(-[H:86])-[#6@:51](-[#8:52])(-[H:88])-[#6@@:53](-[#6@@:26])(-[#8:54])-[H:90])>>([#8:37](-[#6@:9](-[H:56])(-[#8:10])-[#6@:18])-[#6:36].[#8:54]-[#6@@:53](-[#6@@:26])(-[H:90])-[#6@@:51](-[#8:52])(-[H:88])-[#6@:49](-[#6@:28])(-[#8:50])-[H:86])
EVODEX.1-C384 - Reaction Operator C
[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](=[#8])-[#8]-[#6@:9]):[#6](-[H]):[#6]:1-[#8]-[#6](-[H])(-[H])-[H].[H]-[#8:37]>>[#8:37]-[#6@:9]
EVODEX.1-N458 - Reaction Operator N
[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](=[#8])-[#8]-[#6@:9](-[H:56])(-[#8:10])-[#6@:18]):[#6](-[H]):[#6]:1-[#8]-[#6](-[H])(-[H])-[H].[H]-[#8:37]-[#6:36]>>[#8:37](-[#6@:9](-[H:56])(-[#8:10])-[#6@:18])-[#6:36]
EVODEX.1-Em101 - Reaction Operator Em
[#6]-[#8]-[#6:9](-[#8:10])-[#6:18].[H]-[#8:34]-[#6:33]>>[#6:9](-[#8:34]-[#6:33])(-[#8:10])-[#6:18]
EVODEX.1-Nm134 - Reaction Operator Nm
[#6]-[#8]-[#6:9](-[#8:10])-[#6:18].[H]-[#8:34]-[#6:33]>>[#6:9](-[#8:34]-[#6:33])(-[#8:10])-[#6:18]
Source Full Reactions
EVODEX.1-R3141
[C:1]([O:2][C:3]1:[C:4]([H:57]):[C:5]([C:6](=[O:7])[O:8][C@:9]2([H:58])[O:10][C@@:11]([C:12]([O:13][H:59])([H:60])[H:61])([H:62])[C@:14]([O:15][H:63])([H:64])[C@@:16]([O:17][H:65])([H:66])[C@:18]2([O:19][H:67])[H:68]):[C:20]([H:69]):[C:21]([H:70]):[C:22]:1[O:23][H:71])([H:72])([H:73])[H:74].[H][O:37][C:36]1:[C:35]([H:78]):[C:33]([O:34][H:77]):[C:32]2:[C:31]([H:76]):[C:30]([O:29][C@:28]3([H:86])[O:27][C@@:26]([C:25]([O:24][H:95])([H:93])[H:94])([H:75])[C@:55]([O:56][H:91])([H:92])[C@@:53]([O:54][H:89])([H:90])[C@:51]3([O:52][H:87])[H:88]):[C:41]([C:42]3:[C:43]([H:81]):[C:44]([O:45][H:82]):[C:46]([O:47][H:83]):[C:48]([O:49][H:84]):[C:50]:3[H:85]):[O+:40]:[C:39]:2:[C:38]:1[H:80]>>[C@@:9]1([O:37][C:36]2:[C:35]([H:78]):[C:33]([O:34][H:77]):[C:32]3:[C:31]([H:76]):[C:30]([O:29][C@:28]4([H:86])[O:27][C@@:26]([C:25]([O:24][H:95])([H:93])[H:94])([H:75])[C@:55]([O:56][H:91])([H:92])[C@@:53]([O:54][H:89])([H:90])[C@:51]4([O:52][H:87])[H:88]):[C:41]([C:42]4:[C:43]([H:81]):[C:44]([O:45][H:82]):[C:46]([O:47][H:83]):[C:48]([O:49][H:84]):[C:50]:4[H:85]):[O+:40]:[C:39]:3:[C:38]:2[H:80])([H:58])[O:10][C@@:11]([C:12]([O:13][H:59])([H:60])[H:61])([H:62])[C@:14]([O:15][H:63])([H:64])[C@@:16]([O:17][H:65])([H:66])[C@:18]1([O:19][H:67])[H:68].[H][O:8][C:6]([C:5]1:[C:4]([H:57]):[C:3]([O:2][C:1]([H:72])([H:73])[H:74]):[C:22]([O:23][H:71]):[C:21]([H:70]):[C:20]:1[H:69])=[O:7]