EVODEX.1-P4634 - Partial Reaction

SMIRKS

[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:25]([C@:19]([C:17]([N:16]([C@:10]([C:8]([N:7]([C@@:6]([C:5]([C:4]([C:3]([C:2]([N:1]([H:87])[H:88])([H:85])[H:86])([H:83])[H:84])([H:81])[H:82])([H:79])[H:80])([C:35](=[O:36])[O:37][H:77])[H:78])[H:76])=[O:9])([C:11]([C:12]([C:13]([C:14]([N:15]([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])[H:75])[H:74])=[O:18])([C:20]([C:21]([C:22]([C:23]([N:24]([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])[H:73])[H:72])N([H])[H]>>[H][N:25]([C@:19]([C:17]([N:16]([C@:10]([C:8]([N:7]([C@@:6]([C:5]([C:4]([C:3]([C:2]([N:1]([H:87])[H:88])([H:85])[H:86])([H:83])[H:84])([H:81])[H:82])([H:79])[H:80])([C:35](=[O:36])[O:37][H:77])[H:78])[H:76])=[O:9])([C:11]([C:12]([C:13]([C:14]([N:15]([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])[H:75])[H:74])=[O:18])([C:20]([C:21]([C:22]([C:23]([N:24]([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])[H:73])[H:72]

Derived Operators

EVODEX.1-F267 - Elemental Balance

O	-1
C	-6
N	-2
H	-12

EVODEX.1-M84 - Mass Difference

-128.09506000000002

EVODEX.1-E1008 - Reaction Operator E

[#7:37](-[#6@:28])(-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H:78]>>[#7:37](-[#6@:28])(-[H:78])-[H]

EVODEX.1-C566 - Reaction Operator C

[H]-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:6])-[#7](-[H])-[H]>>[H]-[#7:6]

EVODEX.1-N719 - Reaction Operator N

[H]-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:6](-[#6@@:5])-[H:46])-[#7](-[H])-[H]>>[H]-[#7:6](-[#6@@:5])-[H:46]

EVODEX.1-Em1 - Reaction Operator Em

[#6]-[#6](=[#8])-[#7:7]-[#6:8]>>[H]-[#7:7]-[#6:8]

EVODEX.1-Cm1 - Reaction Operator Cm

[#6]-[#7:7]>>[H]-[#7:7]

EVODEX.1-Nm1 - Reaction Operator Nm

[#6]-[#6](=[#8])-[#7:7]-[#6:8]>>[H]-[#7:7]-[#6:8]

Source Full Reactions

EVODEX.1-R5457

[N:1]([C:2]([C:3]([C:4]([C:5]([C@:6]([N:7]([C:8](=[O:9])[C@:10]([C:11]([C:12]([C:13]([C:14]([N:15]([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([N:16]([C:17](=[O:18])[C@:19]([C:20]([C:21]([C:22]([C:23]([N:24]([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([N:25]([C:26](=[O:27])[C@@:28]([N:29]([H:59])[H:60])([C:30]([C:31]([C:32]([C:33]([N:34]([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])[H:71])[H:72])[H:73])[H:74])[H:75])[H:76])([C:35](=[O:36])[O:37][H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])([H:87])[H:88].[H][O:38][H:89]>>[C:26](=[O:27])([C@@:28]([N:29]([H:59])[H:60])([C:30]([C:31]([C:32]([C:33]([N:34]([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])[H:71])[O:38][H:89].[H][N:25]([C@:19]([C:17]([N:16]([C@:10]([C:8]([N:7]([C@@:6]([C:5]([C:4]([C:3]([C:2]([N:1]([H:87])[H:88])([H:85])[H:86])([H:83])[H:84])([H:81])[H:82])([H:79])[H:80])([C:35](=[O:36])[O:37][H:77])[H:78])[H:76])=[O:9])([C:11]([C:12]([C:13]([C:14]([N:15]([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])[H:75])[H:74])=[O:18])([C:20]([C:21]([C:22]([C:23]([N:24]([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])[H:73])[H:72]