SMIRKS
[H]OC([H])([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[H])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H])N([H])[C:33]([C@@:27]([N:26]([C:24]([C@:5]([C:4]([C:2]([C:1]([H:113])([H:114])[H:115])([C:3]([H:58])([H:59])[H:60])[H:112])([H:110])[H:111])([N:6]([C:7](=[O:8])[C@@:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([H:61])([H:62])[H:63])([N:15]([C:16](=[O:17])[C@:18]([C:19]([H:64])([H:65])[H:66])([N:20]([H:67])[H:68])[H:69])[H:70])[H:71])[H:72])([C:21]([C:22]([H:73])([H:74])[H:75])([C:23]([H:76])([H:77])[H:78])[H:79])[H:80])[H:81])[H:109])=[O:25])[H:108])([C:28]([C:29]([C:30]([N:31]([H:82])[H:83])=[O:32])([H:84])[H:85])([H:86])[H:87])[H:107])=[O:34]>>[H]O[C:33]([C@@:27]([N:26]([C:24]([C@:5]([C:4]([C:2]([C:1]([H:113])([H:114])[H:115])([C:3]([H:58])([H:59])[H:60])[H:112])([H:110])[H:111])([N:6]([C:7](=[O:8])[C@@:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([H:61])([H:62])[H:63])([N:15]([C:16](=[O:17])[C@:18]([C:19]([H:64])([H:65])[H:66])([N:20]([H:67])[H:68])[H:69])[H:70])[H:71])[H:72])([C:21]([C:22]([H:73])([H:74])[H:75])([C:23]([H:76])([H:77])[H:78])[H:79])[H:80])[H:81])[H:109])=[O:25])[H:108])([C:28]([C:29]([C:30]([N:31]([H:82])[H:83])=[O:32])([H:84])[H:85])([H:86])[H:87])[H:107])=[O:34]
Derived Operators
EVODEX.1-F516 - Elemental Balance
| O | -3 |
| C | -14 |
| N | -4 |
| H | -18 |
EVODEX.1-M489 - Mass Difference
-290.13804
EVODEX.1-E1334 - Reaction Operator E
[#6:37](-[#6@@:31])(=[#8:38])-[#7](-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](-[#7](-[H])-[H])=[#8])-[H])-[H])(-[H])-[H])-[H])-[H])-[H]>>[#6:37](-[#6@@:31])(=[#8:38])-[#8]-[H]
EVODEX.1-C655 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[#7](-[H])-[#6:37]>>[H]-[#8]-[#6:37]
EVODEX.1-N811 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[#7](-[H])-[#6:37](-[#6@@:31])=[#8:38]>>[H]-[#8]-[#6:37](-[#6@@:31])=[#8:38]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5999
[C:1]([C:2]([C:3]([H:58])([H:59])[H:60])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@@:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([H:61])([H:62])[H:63])([N:15]([C:16](=[O:17])[C@:18]([C:19]([H:64])([H:65])[H:66])([N:20]([H:67])[H:68])[H:69])[H:70])[H:71])[H:72])([C:21]([C:22]([H:73])([H:74])[H:75])([C:23]([H:76])([H:77])[H:78])[H:79])[H:80])[H:81])([C:24](=[O:25])[N:26]([C@@:27]([C:28]([C:29]([C:30]([N:31]([H:82])[H:83])=[O:32])([H:84])[H:85])([H:86])[H:87])([C:33](=[O:34])[N:35]([C@@:36]([C:37]([O:38][H:88])([H:89])[H:90])([C:39](=[O:40])[N:41]([C:42]([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:91]):[C:50]([H:92]):[C:51]([H:93]):[C:52]([H:94]):[C:53]:1[H:95])([H:96])[H:97])([C:54]([N:55]([H:98])[H:99])=[O:56])[H:100])[H:101])([H:102])[H:103])[H:104])[H:105])[H:106])[H:107])[H:108])[H:109])([H:110])[H:111])[H:112])([H:113])([H:114])[H:115].[H][O:57][H:116]>>[C:1]([C:2]([C:3]([H:58])([H:59])[H:60])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@@:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([H:61])([H:62])[H:63])([N:15]([C:16](=[O:17])[C@:18]([C:19]([H:64])([H:65])[H:66])([N:20]([H:67])[H:68])[H:69])[H:70])[H:71])[H:72])([C:21]([C:22]([H:73])([H:74])[H:75])([C:23]([H:76])([H:77])[H:78])[H:79])[H:80])[H:81])([C:24](=[O:25])[N:26]([C@@:27]([C:28]([C:29]([C:30]([N:31]([H:82])[H:83])=[O:32])([H:84])[H:85])([H:86])[H:87])([C:33](=[O:34])[O:57][H:116])[H:107])[H:108])[H:109])([H:110])[H:111])[H:112])([H:113])([H:114])[H:115].[H][N:35]([C@@:36]([C:37]([O:38][H:88])([H:89])[H:90])([C:39](=[O:40])[N:41]([C:42]([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:91]):[C:50]([H:92]):[C:51]([H:93]):[C:52]([H:94]):[C:53]:1[H:95])([H:96])[H:97])([C:54]([N:55]([H:98])[H:99])=[O:56])[H:100])[H:101])([H:102])[H:103])[H:104])[H:105])[H:106]