EVODEX.1-P5059 - Partial Reaction

SMIRKS

[H]C1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:18]([C@:15]([C:13]([N:12]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:156])([H:157])[H:158])([C:3]([H:84])([H:85])[H:86])[H:155])([H:153])[H:154])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]([C:62](=[O:63])[N:64]([C:65]([C:66]([N:67]([C:68]2:[C:69]([H:136]):[C:70]([H:137]):[C:71]([N+:72](=[O:73])[O-:74]):[C:75]([H:138]):[C:76]:2[N+:77](=[O:78])[O-:79])[H:139])([H:140])[H:141])([H:142])[H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([C:80](=[O:81])[O:82][H:149])[H:150])[H:151])[H:152])[H:135])=[O:8])([C:10]([O:11][H:87])([H:88])[H:89])[H:134])[H:133])=[O:14])([C:16]([O:17][H:90])([H:91])[H:92])[H:132])[H:131])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2:C([H]):C([H]):C([H]):C([H]):C:2N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]):C([H]):C:1[H]>>[H][N:18]([C@:15]([C:13]([N:12]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:156])([H:157])[H:158])([C:3]([H:84])([H:85])[H:86])[H:155])([H:153])[H:154])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]([C:62](=[O:63])[N:64]([C:65]([C:66]([N:67]([C:68]1:[C:69]([H:136]):[C:70]([H:137]):[C:71]([N+:72](=[O:73])[O-:74]):[C:75]([H:138]):[C:76]:1[N+:77](=[O:78])[O-:79])[H:139])([H:140])[H:141])([H:142])[H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([C:80](=[O:81])[O:82][H:149])[H:150])[H:151])[H:152])[H:135])=[O:8])([C:10]([O:11][H:87])([H:88])[H:89])[H:134])[H:133])=[O:14])([C:16]([O:17][H:90])([H:91])[H:92])[H:132])[H:131]

Derived Operators

EVODEX.1-F514 - Elemental Balance

O	-4
C	-28
N	-5
H	-37

EVODEX.1-M487 - Mass Difference

-507.28481

EVODEX.1-E1332 - Reaction Operator E

[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#7:38](-[#6@@:39])-[H:160])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#7:38](-[#6@@:39])(-[H:160])-[H]

EVODEX.1-C634 - Reaction Operator C

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:38])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:38]

EVODEX.1-N789 - Reaction Operator N

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:38](-[#6@@:39])-[H:148])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:38](-[#6@@:39])-[H:148]

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-R5833

[C:1]([C:2]([C:3]([H:84])([H:85])[H:86])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([O:11][H:87])([H:88])[H:89])([N:12]([C:13](=[O:14])[C@:15]([C:16]([O:17][H:90])([H:91])[H:92])([N:18]([C:19](=[O:20])[C@:21]([C:22]([C:23]1:[C:24]([H:93]):[C:25]([H:94]):[C:26]([H:95]):[C:27]([H:96]):[C:28]:1[H:97])([H:98])[H:99])([N:29]([C:30](=[O:31])[C@:32]([C:33]([C:34]([C:35]([H:100])([H:101])[H:102])([C:36]([H:103])([H:104])[H:105])[H:106])([H:107])[H:108])([N:37]([C:38](=[O:39])[C@:40]([C:41]([C:42]([C:43]([C:44]([N:45]([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([N:46]([C:47](=[O:48])[C:49]1:[C:50]([H:119]):[C:51]([H:120]):[C:52]([H:121]):[C:53]([H:122]):[C:54]:1[N:55]([H:123])[H:124])[H:125])[H:126])[H:127])[H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:134])[H:135])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]([C:62](=[O:63])[N:64]([C:65]([C:66]([N:67]([C:68]1:[C:69]([H:136]):[C:70]([H:137]):[C:71]([N+:72](=[O:73])[O-:74]):[C:75]([H:138]):[C:76]:1[N+:77](=[O:78])[O-:79])[H:139])([H:140])[H:141])([H:142])[H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([C:80](=[O:81])[O:82][H:149])[H:150])[H:151])[H:152])([H:153])[H:154])[H:155])([H:156])([H:157])[H:158].[H][O:83][H:159]>>[C:19](=[O:20])([C@:21]([C:22]([C:23]1:[C:24]([H:93]):[C:25]([H:94]):[C:26]([H:95]):[C:27]([H:96]):[C:28]:1[H:97])([H:98])[H:99])([N:29]([C:30](=[O:31])[C@:32]([C:33]([C:34]([C:35]([H:100])([H:101])[H:102])([C:36]([H:103])([H:104])[H:105])[H:106])([H:107])[H:108])([N:37]([C:38](=[O:39])[C@:40]([C:41]([C:42]([C:43]([C:44]([N:45]([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([N:46]([C:47](=[O:48])[C:49]1:[C:50]([H:119]):[C:51]([H:120]):[C:52]([H:121]):[C:53]([H:122]):[C:54]:1[N:55]([H:123])[H:124])[H:125])[H:126])[H:127])[H:128])[H:129])[H:130])[O:83][H:159].[H][N:18]([C@:15]([C:13]([N:12]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:156])([H:157])[H:158])([C:3]([H:84])([H:85])[H:86])[H:155])([H:153])[H:154])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]([C:62](=[O:63])[N:64]([C:65]([C:66]([N:67]([C:68]1:[C:69]([H:136]):[C:70]([H:137]):[C:71]([N+:72](=[O:73])[O-:74]):[C:75]([H:138]):[C:76]:1[N+:77](=[O:78])[O-:79])[H:139])([H:140])[H:141])([H:142])[H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([C:80](=[O:81])[O:82][H:149])[H:150])[H:151])[H:152])[H:135])=[O:8])([C:10]([O:11][H:87])([H:88])[H:89])[H:134])[H:133])=[O:14])([C:16]([O:17][H:90])([H:91])[H:92])[H:132])[H:131]