EVODEX.1-P359 - Partial Reaction

SMIRKS

[H][C:6]([C:4]([O:3][C:2]([C:1]([H:97])([H:98])[H:99])([H:95])[H:96])=[O:5])([N:7]([O:8][C:9](=[O:10])[C@:11]1([H:61])[C:12]([H:62])([H:63])[C:13]([H:64])([H:65])[C:14]([H:66])([H:67])[N:15]1[O:16][C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:68]):[C:23]([H:69]):[C:24]([H:70]):[C:25]([H:71]):[C:26]:1[H:72])([H:73])[H:74])([N:27]([O:28][C:29](=[O:30])[C:31]([N:32]([S:33](=[O:34])(=[O:35])[C:36]1:[C:37]([H:75]):[C:38]([H:76]):[C:39]([H:77]):[C:40]2:[C:41]([N:42]([C:43]([H:78])([H:79])[H:80])[C:44]([H:81])([H:82])[H:83]):[C:45]([H:84]):[C:46]([H:85]):[C:47]([H:86]):[C:48]:1:2)[H:87])([H:88])[H:89])[H:90])[H:91])[H:92])[H:93].[H]OC(=O)[C:54]([C:53]([C:52]([C:50](=[O:49])[O:51][H:100])([H:104])[H:105])([H:102])[H:103])=[O:55].[O:59]=[O:60]>>[H][O:59][C:6]([C:4]([O:3][C:2]([C:1]([H:97])([H:98])[H:99])([H:95])[H:96])=[O:5])([N:7]([O:8][C:9](=[O:10])[C@:11]1([H:61])[C:12]([H:62])([H:63])[C:13]([H:64])([H:65])[C:14]([H:66])([H:67])[N:15]1[O:16][C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:68]):[C:23]([H:69]):[C:24]([H:70]):[C:25]([H:71]):[C:26]:1[H:72])([H:73])[H:74])([N:27]([O:28][C:29](=[O:30])[C:31]([N:32]([S:33](=[O:34])(=[O:35])[C:36]1:[C:37]([H:75]):[C:38]([H:76]):[C:39]([H:77]):[C:40]2:[C:41]([N:42]([C:43]([H:78])([H:79])[H:80])[C:44]([H:81])([H:82])[H:83]):[C:45]([H:84]):[C:46]([H:85]):[C:47]([H:86]):[C:48]:1:2)[H:87])([H:88])[H:89])[H:90])[H:91])[H:92])[H:93].[H][O:60][C:54]([C:53]([C:52]([C:50](=[O:49])[O:51][H:100])([H:104])[H:105])([H:102])[H:103])=[O:55]

Derived Operators

EVODEX.1-F55 - Elemental Balance

O	-2
C	-1

EVODEX.1-M14 - Mass Difference

-43.9898

EVODEX.1-E583 - Reaction Operator E

[#7:4]-[#6:5](-[#6:6])(-[H:36])-[H].[#6:18]-[#6:19](=[#8:20])-[#6](=[#8])-[#8]-[H].[#8:24]=[#8:25]>>[#7:4]-[#6:5](-[#6:6])(-[#8:24]-[H])-[H:36].[#6:18]-[#6:19](=[#8:20])-[#8:25]-[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-N162 - Reaction Operator N

[H]-[#6:5](-[#7:4])(-[#6:6])-[H:36].[H]-[#8]-[#6](=[#8])-[#6:19](-[#6:18])=[#8:20].[#8:24]=[#8:25]>>[H]-[#8:24]-[#6:5](-[#7:4])(-[#6:6])-[H:36].[H]-[#8:25]-[#6:19](-[#6:18])=[#8:20]

EVODEX.1-Em244 - Reaction Operator Em

[H]-[#6:5](-[#7:4])-[#6:6].[#8]-[#6](=[#8])-[#6:19](-[#6:18])=[#8:20].[#8:24]=[#8:25]>>[H]-[#8:24]-[#6:5](-[#7:4])-[#6:6].[H]-[#8:25]-[#6:19](-[#6:18])=[#8:20]

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-Nm242 - Reaction Operator Nm

[H]-[#6:5](-[#7:4])-[#6:6].[#8]-[#6](=[#8])-[#6:19](-[#6:18])=[#8:20].[#8:24]=[#8:25]>>[H]-[#8:24]-[#6:5](-[#7:4])-[#6:6].[H]-[#8:25]-[#6:19](-[#6:18])=[#8:20]

Source Full Reactions

EVODEX.1-R373

[H][C:6]([C:4]([O:3][C:2]([C:1]([H:97])([H:98])[H:99])([H:95])[H:96])=[O:5])([N:7]([O:8][C:9](=[O:10])[C@:11]1([H:61])[C:12]([H:62])([H:63])[C:13]([H:64])([H:65])[C:14]([H:66])([H:67])[N:15]1[O:16][C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:68]):[C:23]([H:69]):[C:24]([H:70]):[C:25]([H:71]):[C:26]:1[H:72])([H:73])[H:74])([N:27]([O:28][C:29](=[O:30])[C:31]([N:32]([S:33](=[O:34])(=[O:35])[C:36]1:[C:37]([H:75]):[C:38]([H:76]):[C:39]([H:77]):[C:40]2:[C:41]([N:42]([C:43]([H:78])([H:79])[H:80])[C:44]([H:81])([H:82])[H:83]):[C:45]([H:84]):[C:46]([H:85]):[C:47]([H:86]):[C:48]:1:2)[H:87])([H:88])[H:89])[H:90])[H:91])[H:92])[H:93].[H][O:58][C:56]([C:54]([C:53]([C:52]([C:50](=[O:49])[O:51][H:100])([H:104])[H:105])([H:102])[H:103])=[O:55])=[O:57].[O:59]=[O:60]>>[C:56](=[O:57])=[O:58].[H][O:59][C:6]([C:4]([O:3][C:2]([C:1]([H:97])([H:98])[H:99])([H:95])[H:96])=[O:5])([N:7]([O:8][C:9](=[O:10])[C@:11]1([H:61])[C:12]([H:62])([H:63])[C:13]([H:64])([H:65])[C:14]([H:66])([H:67])[N:15]1[O:16][C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:68]):[C:23]([H:69]):[C:24]([H:70]):[C:25]([H:71]):[C:26]:1[H:72])([H:73])[H:74])([N:27]([O:28][C:29](=[O:30])[C:31]([N:32]([S:33](=[O:34])(=[O:35])[C:36]1:[C:37]([H:75]):[C:38]([H:76]):[C:39]([H:77]):[C:40]2:[C:41]([N:42]([C:43]([H:78])([H:79])[H:80])[C:44]([H:81])([H:82])[H:83]):[C:45]([H:84]):[C:46]([H:85]):[C:47]([H:86]):[C:48]:1:2)[H:87])([H:88])[H:89])[H:90])[H:91])[H:92])[H:93].[H][O:60][C:54]([C:53]([C:52]([C:50](=[O:49])[O:51][H:100])([H:104])[H:105])([H:102])[H:103])=[O:55]