SMIRKS
[H][C:13]1([H:54])[C@:12]([C:10]([N:9]([C:8]([C:6]([N:5]([C@@:4]([C:2]([C:1]([H:88])([H:89])[H:90])([C:3]([H:50])([H:51])[H:52])[H:87])([C:35](=[O:36])[O:37][H:85])[H:86])[H:84])=[O:7])([H:82])[H:83])[H:81])=[O:11])([H:53])[N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C:23]([N:24]([C:25](=[O:26])[O:27][C:28]([C:29]([H:60])([H:61])[H:62])([C:30]([H:63])([H:64])[H:65])[C:31]([H:66])([H:67])[H:68])[H:69])([H:70])[H:71])[H:72])([C:32]([C:33]([H:73])([H:74])[H:75])([C:34]([H:76])([H:77])[H:78])[H:79])[H:80])[C:15]([H:58])([H:59])[C:14]1([H:56])[H:57].[H]OC(=O)[C:43]([C:42]([C:41]([C:39](=[O:38])[O:40][H:91])([H:95])[H:96])([H:93])[H:94])=[O:44].[O:48]=[O:49]>>[H][O:48][C:13]1([H:54])[C@:12]([C:10]([N:9]([C:8]([C:6]([N:5]([C@@:4]([C:2]([C:1]([H:88])([H:89])[H:90])([C:3]([H:50])([H:51])[H:52])[H:87])([C:35](=[O:36])[O:37][H:85])[H:86])[H:84])=[O:7])([H:82])[H:83])[H:81])=[O:11])([H:53])[N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C:23]([N:24]([C:25](=[O:26])[O:27][C:28]([C:29]([H:60])([H:61])[H:62])([C:30]([H:63])([H:64])[H:65])[C:31]([H:66])([H:67])[H:68])[H:69])([H:70])[H:71])[H:72])([C:32]([C:33]([H:73])([H:74])[H:75])([C:34]([H:76])([H:77])[H:78])[H:79])[H:80])[C:15]([H:58])([H:59])[C:14]1([H:56])[H:57].[H][O:49][C:43]([C:42]([C:41]([C:39](=[O:38])[O:40][H:91])([H:95])[H:96])([H:93])[H:94])=[O:44]
Derived Operators
EVODEX.1-F55 - Elemental Balance
| O | -2 |
| C | -1 |
EVODEX.1-M14 - Mass Difference
-43.9898
EVODEX.1-E581 - Reaction Operator E
[#6:13]-[#6:14](-[H:34])(-[H])-[#6@@:15].[#6:6]-[#6:7](=[#8:8])-[#6](=[#8])-[#8]-[H].[#8:32]=[#8:33]>>[#6:13]-[#6@:14](-[#8:33]-[H])(-[H:34])-[#6@@:15].[#6:6]-[#6:7](=[#8:8])-[#8:32]-[H]
EVODEX.1-C55 - Reaction Operator C
[H]-[#6:5].[H]-[#8]-[#6](=[#8])-[#6:19].[#8:24]=[#8:25]>>[H]-[#8:24]-[#6:5].[H]-[#8:25]-[#6:19]
EVODEX.1-N154 - Reaction Operator N
[H]-[#6:112](-[#6:110])(-[#6@:113])-[H:245].[H]-[#8]-[#6](=[#8])-[#6:141](-[#6:140])=[#8:142].[#8:146]=[#8:147]>>[H]-[#8:146]-[#6:112](-[#6:110])(-[#6@:113])-[H:245].[H]-[#8:147]-[#6:141](-[#6:140])=[#8:142]
EVODEX.1-Em236 - Reaction Operator Em
[H]-[#6:112](-[#6:110])-[#6:113].[#8]-[#6](=[#8])-[#6:141](-[#6:140])=[#8:142].[#8:146]=[#8:147]>>[H]-[#8:146]-[#6:112](-[#6:110])-[#6:113].[H]-[#8:147]-[#6:141](-[#6:140])=[#8:142]
EVODEX.1-Cm92 - Reaction Operator Cm
[H]-[#6:5].[#6]-[#6:19].[#8:24]=[#8:25]>>[H]-[#8:24]-[#6:5].[H]-[#8:25]-[#6:19]
EVODEX.1-Nm234 - Reaction Operator Nm
[H]-[#6:112](-[#6:110])-[#6:113].[#8]-[#6](=[#8])-[#6:141](-[#6:140])=[#8:142].[#8:146]=[#8:147]>>[H]-[#8:146]-[#6:112](-[#6:110])-[#6:113].[H]-[#8:147]-[#6:141](-[#6:140])=[#8:142]
Source Full Reactions
EVODEX.1-R361
[H][C:13]1([H:54])[C@:12]([C:10]([N:9]([C:8]([C:6]([N:5]([C@@:4]([C:2]([C:1]([H:88])([H:89])[H:90])([C:3]([H:50])([H:51])[H:52])[H:87])([C:35](=[O:36])[O:37][H:85])[H:86])[H:84])=[O:7])([H:82])[H:83])[H:81])=[O:11])([H:53])[N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C:23]([N:24]([C:25](=[O:26])[O:27][C:28]([C:29]([H:60])([H:61])[H:62])([C:30]([H:63])([H:64])[H:65])[C:31]([H:66])([H:67])[H:68])[H:69])([H:70])[H:71])[H:72])([C:32]([C:33]([H:73])([H:74])[H:75])([C:34]([H:76])([H:77])[H:78])[H:79])[H:80])[C:15]([H:58])([H:59])[C:14]1([H:56])[H:57].[H][O:47][C:45]([C:43]([C:42]([C:41]([C:39](=[O:38])[O:40][H:91])([H:95])[H:96])([H:93])[H:94])=[O:44])=[O:46].[O:48]=[O:49]>>[C:45](=[O:46])=[O:47].[H][O:48][C:13]1([H:54])[C@:12]([C:10]([N:9]([C:8]([C:6]([N:5]([C@@:4]([C:2]([C:1]([H:88])([H:89])[H:90])([C:3]([H:50])([H:51])[H:52])[H:87])([C:35](=[O:36])[O:37][H:85])[H:86])[H:84])=[O:7])([H:82])[H:83])[H:81])=[O:11])([H:53])[N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C:23]([N:24]([C:25](=[O:26])[O:27][C:28]([C:29]([H:60])([H:61])[H:62])([C:30]([H:63])([H:64])[H:65])[C:31]([H:66])([H:67])[H:68])[H:69])([H:70])[H:71])[H:72])([C:32]([C:33]([H:73])([H:74])[H:75])([C:34]([H:76])([H:77])[H:78])[H:79])[H:80])[C:15]([H:58])([H:59])[C:14]1([H:56])[H:57].[H][O:49][C:43]([C:42]([C:41]([C:39](=[O:38])[O:40][H:91])([H:95])[H:96])([H:93])[H:94])=[O:44]