EVODEX.1-P330

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C:13]1([H:50])[C@:12]([C:10]([N:9]([C:8]([C:6]([N:5]([C@@:4]([C:2]([C:1]([H:81])([H:82])[H:83])([C:3]([H:46])([H:47])[H:48])[H:80])([C:31](=[O:32])[O:33][H:78])[H:79])[H:77])=[O:7])([H:75])[H:76])[H:74])=[O:11])([H:49])[N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[O:23][C:24]([C:25]([H:56])([H:57])[H:58])([C:26]([H:59])([H:60])[H:61])[C:27]([H:62])([H:63])[H:64])[H:65])([C:28]([C:29]([H:66])([H:67])[H:68])([C:30]([H:69])([H:70])[H:71])[H:72])[H:73])[C:15]([H:54])([H:55])[C:14]1([H:52])[H:53].[H][O:43][C:41]([C:39]([C:38]([C:37]([C:35](=[O:34])[O:36][H:84])([H:88])[H:89])([H:86])[H:87])=[O:40])=[O:42].[O:44]=[O:45]>>[C:41](=[O:42])=[O:43].[H][O:44][C:13]1([H:50])[C@:12]([C:10]([N:9]([C:8]([C:6]([N:5]([C@@:4]([C:2]([C:1]([H:81])([H:82])[H:83])([C:3]([H:46])([H:47])[H:48])[H:80])([C:31](=[O:32])[O:33][H:78])[H:79])[H:77])=[O:7])([H:75])[H:76])[H:74])=[O:11])([H:49])[N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[O:23][C:24]([C:25]([H:56])([H:57])[H:58])([C:26]([H:59])([H:60])[H:61])[C:27]([H:62])([H:63])[H:64])[H:65])([C:28]([C:29]([H:66])([H:67])[H:68])([C:30]([H:69])([H:70])[H:71])[H:72])[H:73])[C:15]([H:54])([H:55])[C:14]1([H:52])[H:53].[H][O:45][C:39]([C:38]([C:37]([C:35](=[O:34])[O:36][H:84])([H:88])[H:89])([H:86])[H:87])=[O:40]

Derived Operators

EVODEX.1-F7 - Elemental Balance

EVODEX.1-M1 - Mass Difference

0.0

EVODEX.1-E298 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:13]-[#6:14](-[H:34])(-[H])-[#6@@:15].[#6:6]-[#6:7](=[#8:8])-[#6:9](=[#8:10])-[#8:11]-[H].[#8:32]=[#8:33]>>[#6:9](=[#8:10])=[#8:11].[#6:13]-[#6@:14](-[#8:33]-[H])(-[H:34])-[#6@@:15].[#6:6]-[#6:7](=[#8:8])-[#8:32]-[H]

EVODEX.1-C52 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#6:5].[H]-[#8:23]-[#6:21]-[#6:19].[#8:24]=[#8:25]>>[#6:21]=[#8:23].[H]-[#8:24]-[#6:5].[H]-[#8:25]-[#6:19]

EVODEX.1-N151 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6:73](-[#6@:72])(-[#6:74])-[H:228].[H]-[#8:160]-[#6:158](-[#6:156](-[#6:155])=[#8:157])=[#8:159].[#8:161]=[#8:162]>>[#6:158](=[#8:159])=[#8:160].[H]-[#8:161]-[#6@@:73](-[#6@:72])(-[#6:74])-[H:228].[H]-[#8:162]-[#6:156](-[#6:155])=[#8:157]

EVODEX.1-Em233 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#6:73](-[#6:72])-[#6:74].[H]-[#8:160]-[#6:158](-[#6:156](-[#6:155])=[#8:157])=[#8:159].[#8:161]=[#8:162]>>[#6:158](=[#8:159])=[#8:160].[H]-[#8:161]-[#6:73](-[#6:72])-[#6:74].[H]-[#8:162]-[#6:156](-[#6:155])=[#8:157]

EVODEX.1-Cm54 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#6:5].[H]-[#8:23]-[#6:21]-[#6:19].[#8:24]=[#8:25]>>[#6:21]=[#8:23].[H]-[#8:24]-[#6:5].[H]-[#8:25]-[#6:19]

EVODEX.1-Nm231 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#6:73](-[#6:72])-[#6:74].[H]-[#8:160]-[#6:158](-[#6:156](-[#6:155])=[#8:157])=[#8:159].[#8:161]=[#8:162]>>[#6:158](=[#8:159])=[#8:160].[H]-[#8:161]-[#6:73](-[#6:72])-[#6:74].[H]-[#8:162]-[#6:156](-[#6:155])=[#8:157]

Source Full Reactions

EVODEX.1-R360

Full Reaction Rendering

[H][C:13]1([H:50])[C@:12]([C:10]([N:9]([C:8]([C:6]([N:5]([C@@:4]([C:2]([C:1]([H:81])([H:82])[H:83])([C:3]([H:46])([H:47])[H:48])[H:80])([C:31](=[O:32])[O:33][H:78])[H:79])[H:77])=[O:7])([H:75])[H:76])[H:74])=[O:11])([H:49])[N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[O:23][C:24]([C:25]([H:56])([H:57])[H:58])([C:26]([H:59])([H:60])[H:61])[C:27]([H:62])([H:63])[H:64])[H:65])([C:28]([C:29]([H:66])([H:67])[H:68])([C:30]([H:69])([H:70])[H:71])[H:72])[H:73])[C:15]([H:54])([H:55])[C:14]1([H:52])[H:53].[H][O:43][C:41]([C:39]([C:38]([C:37]([C:35](=[O:34])[O:36][H:84])([H:88])[H:89])([H:86])[H:87])=[O:40])=[O:42].[O:44]=[O:45]>>[C:41](=[O:42])=[O:43].[H][O:44][C:13]1([H:50])[C@:12]([C:10]([N:9]([C:8]([C:6]([N:5]([C@@:4]([C:2]([C:1]([H:81])([H:82])[H:83])([C:3]([H:46])([H:47])[H:48])[H:80])([C:31](=[O:32])[O:33][H:78])[H:79])[H:77])=[O:7])([H:75])[H:76])[H:74])=[O:11])([H:49])[N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[O:23][C:24]([C:25]([H:56])([H:57])[H:58])([C:26]([H:59])([H:60])[H:61])[C:27]([H:62])([H:63])[H:64])[H:65])([C:28]([C:29]([H:66])([H:67])[H:68])([C:30]([H:69])([H:70])[H:71])[H:72])[H:73])[C:15]([H:54])([H:55])[C:14]1([H:52])[H:53].[H][O:45][C:39]([C:38]([C:37]([C:35](=[O:34])[O:36][H:84])([H:88])[H:89])([H:86])[H:87])=[O:40]