EVODEX.1-P5409 - Partial Reaction

SMIRKS

[H]OC1:C([H]):C([H]):C2:C(C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)[N:22]([C@@:23]([C:24]([H:67])([H:68])[H:69])([C:25](=[O:26])[N:27]([C@@:28]([C:29]([C:30]3:[C:31]([H:70]):[C:32]([H:71]):[C:33]([H:72]):[C:34]([H:73]):[C:35]:3[H:74])([H:75])[H:76])([C:36](=[O:37])[N:38]3[C:39]([H:77])([H:78])[C:40]([H:79])([H:80])[C:41]([H:81])([H:82])[C@:42]3([C:43](=[O:44])[N:45]([C@@:46]([C:47]([H:83])([H:84])[H:85])([C:48](=[O:49])[N:50]([C:51]([C:52]([C:53](=[O:54])[O:55][H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])[H:96])[H:97])[H:98])C([H])([H])[H]):C([H]):C(=O):O:C:2:C:1[H]>>[H][N:22]([C@@:23]([C:24]([H:67])([H:68])[H:69])([C:25](=[O:26])[N:27]([C@@:28]([C:29]([C:30]1:[C:31]([H:70]):[C:32]([H:71]):[C:33]([H:72]):[C:34]([H:73]):[C:35]:1[H:74])([H:75])[H:76])([C:36](=[O:37])[N:38]1[C:39]([H:77])([H:78])[C:40]([H:79])([H:80])[C:41]([H:81])([H:82])[C@:42]1([C:43](=[O:44])[N:45]([C@@:46]([C:47]([H:83])([H:84])[H:85])([C:48](=[O:49])[N:50]([C:51]([C:52]([C:53](=[O:54])[O:55][H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])[H:96])[H:97])[H:98]

Derived Operators

EVODEX.1-F539 - Elemental Balance

O	-5
C	-15
N	-1
H	-13

EVODEX.1-M511 - Mass Difference

-287.07939

EVODEX.1-E1358 - Reaction Operator E

[#7:10](-[#6@:8])(-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#6](-[#6]1:[#6](-[H]):[#6](=[#8]):[#8]:[#6]2:[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])(-[H])-[H])-[H])-[H])-[H:73]>>[#7:10](-[#6@:8])(-[H:73])-[H]

EVODEX.1-C673 - Reaction Operator C

[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:22])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H]>>[H]-[#7:22]

EVODEX.1-N830 - Reaction Operator N

[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:22](-[#6@@:23])-[H:98])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H]>>[H]-[#7:22](-[#6@@:23])-[H:98]

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-R6162

[C:1]([C@:2]([N:3]([C:4](=[O:5])[C:6]([C:7]([C:8]1:[C:9]([H:57]):[C:10](=[O:11]):[O:12]:[C:13]2:[C:14]([H:58]):[C:15]([O:16][H:59]):[C:17]([H:60]):[C:18]([H:61]):[C:19]:1:2)([H:62])[H:63])([H:64])[H:65])[H:66])([C:20](=[O:21])[N:22]([C@@:23]([C:24]([H:67])([H:68])[H:69])([C:25](=[O:26])[N:27]([C@@:28]([C:29]([C:30]1:[C:31]([H:70]):[C:32]([H:71]):[C:33]([H:72]):[C:34]([H:73]):[C:35]:1[H:74])([H:75])[H:76])([C:36](=[O:37])[N:38]1[C:39]([H:77])([H:78])[C:40]([H:79])([H:80])[C:41]([H:81])([H:82])[C@:42]1([C:43](=[O:44])[N:45]([C@@:46]([C:47]([H:83])([H:84])[H:85])([C:48](=[O:49])[N:50]([C:51]([C:52]([C:53](=[O:54])[O:55][H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])[H:96])[H:97])[H:98])[H:99])([H:100])([H:101])[H:102].[H][O:56][H:103]>>[C:1]([C@:2]([N:3]([C:4](=[O:5])[C:6]([C:7]([C:8]1:[C:9]([H:57]):[C:10](=[O:11]):[O:12]:[C:13]2:[C:14]([H:58]):[C:15]([O:16][H:59]):[C:17]([H:60]):[C:18]([H:61]):[C:19]:1:2)([H:62])[H:63])([H:64])[H:65])[H:66])([C:20](=[O:21])[O:56][H:103])[H:99])([H:100])([H:101])[H:102].[H][N:22]([C@@:23]([C:24]([H:67])([H:68])[H:69])([C:25](=[O:26])[N:27]([C@@:28]([C:29]([C:30]1:[C:31]([H:70]):[C:32]([H:71]):[C:33]([H:72]):[C:34]([H:73]):[C:35]:1[H:74])([H:75])[H:76])([C:36](=[O:37])[N:38]1[C:39]([H:77])([H:78])[C:40]([H:79])([H:80])[C:41]([H:81])([H:82])[C@:42]1([C:43](=[O:44])[N:45]([C@@:46]([C:47]([H:83])([H:84])[H:85])([C:48](=[O:49])[N:50]([C:51]([C:52]([C:53](=[O:54])[O:55][H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])[H:96])[H:97])[H:98]