SMIRKS
[H]OC1:C([H]):C([H]):C2:C(C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([H:72])([H:73])[H:74])([C:34](=[O:35])[N:36]([C@@:37]([C:38]([H:75])([H:76])[H:77])([C:39](=[O:40])[N:41]([C@@:42]([C:43]([C:44]3:[C:45]([H:78]):[C:46]([H:79]):[C:47]([H:80]):[C:48]([H:81]):[C:49]:3[H:82])([H:83])[H:84])([C:50](=[O:51])[N:52]([C:53]([C:54]([C:55](=[O:56])[O:57][H:85])([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])C([H])([H])[H])C([H])([H])[H]):C([H]):C(=O):O:C:2:C:1[H]>>[H][N:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([H:72])([H:73])[H:74])([C:34](=[O:35])[N:36]([C@@:37]([C:38]([H:75])([H:76])[H:77])([C:39](=[O:40])[N:41]([C@@:42]([C:43]([C:44]1:[C:45]([H:78]):[C:46]([H:79]):[C:47]([H:80]):[C:48]([H:81]):[C:49]:1[H:82])([H:83])[H:84])([C:50](=[O:51])[N:52]([C:53]([C:54]([C:55](=[O:56])[O:57][H:85])([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]
Derived Operators
EVODEX.1-F538 - Elemental Balance
| O | -6 |
| C | -18 |
| N | -2 |
| H | -18 |
EVODEX.1-M510 - Mass Difference
-358.11654
EVODEX.1-E1357 - Reaction Operator E
[#7:5](-[#6@:4])(-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#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])-[H])-[H:72]>>[#7:5](-[#6@:4])(-[H:72])-[H]
EVODEX.1-C674 - 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](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:9])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H]>>[H]-[#7:9]
EVODEX.1-N831 - 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](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:9](-[#6:8])-[H:72])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H]>>[H]-[#7:9](-[#6:8])-[H:72]
Source Full Reactions
EVODEX.1-R6155
[C:1]([C@:2]([N:3]([C:4](=[O:5])[C:6]([C:7]([C:8]1:[C:9]([H:59]):[C:10](=[O:11]):[O:12]:[C:13]2:[C:14]([H:60]):[C:15]([O:16][H:61]):[C:17]([H:62]):[C:18]([H:63]):[C:19]:1:2)([H:64])[H:65])([H:66])[H:67])[H:68])([C:20](=[O:21])[N:22]([C@@:23]([C:24]([H:69])([H:70])[H:71])([C:25](=[O:26])[N:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([H:72])([H:73])[H:74])([C:34](=[O:35])[N:36]([C@@:37]([C:38]([H:75])([H:76])[H:77])([C:39](=[O:40])[N:41]([C@@:42]([C:43]([C:44]1:[C:45]([H:78]):[C:46]([H:79]):[C:47]([H:80]):[C:48]([H:81]):[C:49]:1[H:82])([H:83])[H:84])([C:50](=[O:51])[N:52]([C:53]([C:54]([C:55](=[O:56])[O:57][H:85])([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:102])([H:103])([H:104])[H:105].[H][O:58][H:106]>>[C:1]([C@:2]([N:3]([C:4](=[O:5])[C:6]([C:7]([C:8]1:[C:9]([H:59]):[C:10](=[O:11]):[O:12]:[C:13]2:[C:14]([H:60]):[C:15]([O:16][H:61]):[C:17]([H:62]):[C:18]([H:63]):[C:19]:1:2)([H:64])[H:65])([H:66])[H:67])[H:68])([C:20](=[O:21])[N:22]([C@@:23]([C:24]([H:69])([H:70])[H:71])([C:25](=[O:26])[O:58][H:106])[H:100])[H:101])[H:102])([H:103])([H:104])[H:105].[H][N:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([H:72])([H:73])[H:74])([C:34](=[O:35])[N:36]([C@@:37]([C:38]([H:75])([H:76])[H:77])([C:39](=[O:40])[N:41]([C@@:42]([C:43]([C:44]1:[C:45]([H:78]):[C:46]([H:79]):[C:47]([H:80]):[C:48]([H:81]):[C:49]:1[H:82])([H:83])[H:84])([C:50](=[O:51])[N:52]([C:53]([C:54]([C:55](=[O:56])[O:57][H:85])([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]