EVODEX.1-P5403 - 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:64])([H:65])[H:66])([C:25](=[O:26])[N:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([H:67])([H:68])[H:69])([C:34](=[O:35])[N:36]([C@@:37]([C:38]([H:70])([H:71])[H:72])([C:39](=[O:40])[N:41]3[C:42]([H:73])([H:74])[C:43]([H:75])([H:76])[C:44]([H:77])([H:78])[C@:45]3([C:46]([N:47]([C:48]([C:49]([C:50](=[O:51])[O:52][H:79])([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])[H:87])[H:88])[H:89])[H:90])[H:91])([H:92])[H:93])[H:94])[H:95])[H:96])C([H])([H])[H]):C([H]):C(=O):O:C:2:C:1[H]>>[H][N:22]([C@@:23]([C:24]([H:64])([H:65])[H:66])([C:25](=[O:26])[N:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([H:67])([H:68])[H:69])([C:34](=[O:35])[N:36]([C@@:37]([C:38]([H:70])([H:71])[H:72])([C:39](=[O:40])[N:41]1[C:42]([H:73])([H:74])[C:43]([H:75])([H:76])[C:44]([H:77])([H:78])[C@:45]1([C:46]([N:47]([C:48]([C:49]([C:50](=[O:51])[O:52][H:79])([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])[H:87])[H:88])[H:89])[H:90])[H:91])([H:92])[H:93])[H:94])[H:95])[H:96]

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-R6156

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