SMIRKS
[H]OC1:C([H]):C([H]):C2:C(C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)[N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:99])([H:100])[H:101])([C:3]([H:54])([H:55])[H:56])[H:98])([H:96])[H:97])([C:33](=[O:34])[N:35]3[C:36]([H:77])([H:78])[C:37]([H:79])([H:80])[C:38]([H:81])([H:82])[C@:39]3([C:40](=[O:41])[N:42]([C@@:43]([C:44]([H:83])([H:84])[H:85])([C:45](=[O:46])[N:47]([C:48]([C:49]([C:50](=[O:51])[O:52][H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])[H:76])=[O:8])([C:10]([H:57])([H:58])[H:59])[H:75])[H:74])C([H])([H])[H]):C([H]):C(=O):O:C:2:C:1[H]>>[H][N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:99])([H:100])[H:101])([C:3]([H:54])([H:55])[H:56])[H:98])([H:96])[H:97])([C:33](=[O:34])[N:35]1[C:36]([H:77])([H:78])[C:37]([H:79])([H:80])[C:38]([H:81])([H:82])[C@:39]1([C:40](=[O:41])[N:42]([C@@:43]([C:44]([H:83])([H:84])[H:85])([C:45](=[O:46])[N:47]([C:48]([C:49]([C:50](=[O:51])[O:52][H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])[H:76])=[O:8])([C:10]([H:57])([H:58])[H:59])[H:75])[H:74]
Derived Operators
EVODEX.1-F539 - Elemental Balance
| O | -5 |
| C | -15 |
| N | -1 |
| H | -13 |
EVODEX.1-M511 - Mass Difference
-287.07939
EVODEX.1-E1358 - Reaction Operator E
[#7:10](-[#6@:8])(-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#6](-[#6]1:[#6](-[H]):[#6](=[#8]):[#8]:[#6]2:[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])(-[H])-[H])-[H])-[H])-[H:73]>>[#7:10](-[#6@:8])(-[H:73])-[H]
EVODEX.1-C673 - Reaction Operator C
[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:22])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H]>>[H]-[#7:22]
EVODEX.1-N830 - Reaction Operator N
[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:22](-[#6@@:23])-[H:98])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H]>>[H]-[#7:22](-[#6@@:23])-[H:98]
Source Full Reactions
EVODEX.1-R6160
[C:1]([C:2]([C:3]([H:54])([H:55])[H:56])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:57])([H:58])[H:59])([N:11]([C:12](=[O:13])[C@:14]([C:15]([H:60])([H:61])[H:62])([N:16]([C:17](=[O:18])[C:19]([C:20]([C:21]1:[C:22]([H:63]):[C:23](=[O:24]):[O:25]:[C:26]2:[C:27]([H:64]):[C:28]([O:29][H:65]):[C:30]([H:66]):[C:31]([H:67]):[C:32]:1:2)([H:68])[H:69])([H:70])[H:71])[H:72])[H:73])[H:74])[H:75])[H:76])([C:33](=[O:34])[N:35]1[C:36]([H:77])([H:78])[C:37]([H:79])([H:80])[C:38]([H:81])([H:82])[C@:39]1([C:40](=[O:41])[N:42]([C@@:43]([C:44]([H:83])([H:84])[H:85])([C:45](=[O:46])[N:47]([C:48]([C:49]([C:50](=[O:51])[O:52][H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])([H:96])[H:97])[H:98])([H:99])([H:100])[H:101].[H][O:53][H:102]>>[C:12](=[O:13])([C@:14]([C:15]([H:60])([H:61])[H:62])([N:16]([C:17](=[O:18])[C:19]([C:20]([C:21]1:[C:22]([H:63]):[C:23](=[O:24]):[O:25]:[C:26]2:[C:27]([H:64]):[C:28]([O:29][H:65]):[C:30]([H:66]):[C:31]([H:67]):[C:32]:1:2)([H:68])[H:69])([H:70])[H:71])[H:72])[H:73])[O:53][H:102].[H][N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:99])([H:100])[H:101])([C:3]([H:54])([H:55])[H:56])[H:98])([H:96])[H:97])([C:33](=[O:34])[N:35]1[C:36]([H:77])([H:78])[C:37]([H:79])([H:80])[C:38]([H:81])([H:82])[C@:39]1([C:40](=[O:41])[N:42]([C@@:43]([C:44]([H:83])([H:84])[H:85])([C:45](=[O:46])[N:47]([C:48]([C:49]([C:50](=[O:51])[O:52][H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])[H:76])=[O:8])([C:10]([H:57])([H:58])[H:59])[H:75])[H:74]