EVODEX.1-P5136 - Partial Reaction

SMIRKS

[H]OC1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:40]([C:41]2:[C:42]([H:93]):[C:43]([H:94]):[C:44]([N+:45](=[O:46])[O-:47]):[C:48]([C:49](=[O:50])[N:51]([C@@:52]([C:53]([C:54]3:[C:55]([H:95]):[N:56]([H:96]):[C:57]4:[C:58]([H:97]):[C:59]([H:98]):[C:60]([H:99]):[C:61]([H:100]):[C:62]:3:4)([H:101])[H:102])([C:63]([N:64]([H:103])[H:104])=[O:65])[H:105])[H:106]):[C:66]:2[H:107])[H:108])C([H])([H])C([H])([H])[H])C([H])([H])C2:C([H]):C([H]):C(O[H]):C([H]):C:2[H])N([H])C(=O)C2:C([H]):C([H]):C([H]):C([H]):C:2N([H])[H]):C([H]):C:1[H]>>[H][N:40]([C:41]1:[C:42]([H:93]):[C:43]([H:94]):[C:44]([N+:45](=[O:46])[O-:47]):[C:48]([C:49](=[O:50])[N:51]([C@@:52]([C:53]([C:54]2:[C:55]([H:95]):[N:56]([H:96]):[C:57]3:[C:58]([H:97]):[C:59]([H:98]):[C:60]([H:99]):[C:61]([H:100]):[C:62]:2:3)([H:101])[H:102])([C:63]([N:64]([H:103])[H:104])=[O:65])[H:105])[H:106]):[C:66]:1[H:107])[H:108]

Derived Operators

EVODEX.1-F522 - Elemental Balance

O	-6
C	-29
N	-4
H	-30

EVODEX.1-M495 - Mass Difference

-530.2167000000001

EVODEX.1-E1340 - Reaction Operator E

[#6](-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[H])-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7:40](-[#6:41])-[H:100])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#7:40](-[#6:41])(-[H:100])-[H]

EVODEX.1-C643 - Reaction Operator C

[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:40])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:2-[H])-[#7](-[H])-[#6](=[#8])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:40]

EVODEX.1-N798 - Reaction Operator N

[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:40](-[#6:41])-[H:100])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:2-[H])-[#7](-[H])-[#6](=[#8])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:40](-[#6:41])-[H:100]

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-R5906

[C:1]([C:2]([C@:3]([N:4]([C:5](=[O:6])[C@:7]([C:8]([C:9]1:[C:10]([H:68]):[C:11]([H:69]):[C:12]([O:13][H:70]):[C:14]([H:71]):[C:15]:1[H:72])([H:73])[H:74])([N:16]([C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:75]):[C:23]([H:76]):[C:24]([O:25][H:77]):[C:26]([H:78]):[C:27]:1[H:79])([H:80])[H:81])([N:28]([C:29](=[O:30])[C:31]1:[C:32]([H:82]):[C:33]([H:83]):[C:34]([H:84]):[C:35]([H:85]):[C:36]:1[N:37]([H:86])[H:87])[H:88])[H:89])[H:90])[H:91])[H:92])([C:38](=[O:39])[N:40]([C:41]1:[C:42]([H:93]):[C:43]([H:94]):[C:44]([N+:45](=[O:46])[O-:47]):[C:48]([C:49](=[O:50])[N:51]([C@@:52]([C:53]([C:54]2:[C:55]([H:95]):[N:56]([H:96]):[C:57]3:[C:58]([H:97]):[C:59]([H:98]):[C:60]([H:99]):[C:61]([H:100]):[C:62]:2:3)([H:101])[H:102])([C:63]([N:64]([H:103])[H:104])=[O:65])[H:105])[H:106]):[C:66]:1[H:107])[H:108])[H:109])([H:110])[H:111])([H:112])([H:113])[H:114].[H][O:67][H:115]>>[C:1]([C:2]([C@:3]([N:4]([C:5](=[O:6])[C@:7]([C:8]([C:9]1:[C:10]([H:68]):[C:11]([H:69]):[C:12]([O:13][H:70]):[C:14]([H:71]):[C:15]:1[H:72])([H:73])[H:74])([N:16]([C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:75]):[C:23]([H:76]):[C:24]([O:25][H:77]):[C:26]([H:78]):[C:27]:1[H:79])([H:80])[H:81])([N:28]([C:29](=[O:30])[C:31]1:[C:32]([H:82]):[C:33]([H:83]):[C:34]([H:84]):[C:35]([H:85]):[C:36]:1[N:37]([H:86])[H:87])[H:88])[H:89])[H:90])[H:91])[H:92])([C:38](=[O:39])[O:67][H:115])[H:109])([H:110])[H:111])([H:112])([H:113])[H:114].[H][N:40]([C:41]1:[C:42]([H:93]):[C:43]([H:94]):[C:44]([N+:45](=[O:46])[O-:47]):[C:48]([C:49](=[O:50])[N:51]([C@@:52]([C:53]([C:54]2:[C:55]([H:95]):[N:56]([H:96]):[C:57]3:[C:58]([H:97]):[C:59]([H:98]):[C:60]([H:99]):[C:61]([H:100]):[C:62]:2:3)([H:101])[H:102])([C:63]([N:64]([H:103])[H:104])=[O:65])[H:105])[H:106]):[C:66]:1[H:107])[H:108]