EVODEX.1-P5225 - Partial Reaction

SMIRKS

[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:38]([C@@:39]([C:40]([C:41]1:[C:42]([H:127]):[C:43]([H:128]):[C:44]([H:129]):[C:45]([H:130]):[C:46]:1[H:131])([H:132])[H:133])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([C:52]1:[C:53]([H:134]):[C:54]([H:135]):[C:55]([H:136]):[C:56]([H:137]):[C:57]:1[H:138])([H:139])[H:140])([C:58](=[O:59])[N:60]([C@@:61]([C:62]([C:63]([C:64]([C:65]([N:66]([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:151])[H:152])=[O:75])([H:153])[H:154])([H:155])[H:156])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:157]):[C:84]([H:158]):[C:85]([N+:86](=[O:87])[O:88][H:159]):[C:89]([H:160]):[C:90]:1[N+:91](=[O:92])[O:93][H:161])[H:162])([H:163])[H:164])([H:165])[H:166])[H:167])[H:168])[H:169])[H:170])[H:171])[H:172])[H:173])[H:174])[H:175])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1:C([H]):C([H]):C([H]):C([H]):C:1N([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]>>[H][N:38]([C@@:39]([C:40]([C:41]1:[C:42]([H:127]):[C:43]([H:128]):[C:44]([H:129]):[C:45]([H:130]):[C:46]:1[H:131])([H:132])[H:133])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([C:52]1:[C:53]([H:134]):[C:54]([H:135]):[C:55]([H:136]):[C:56]([H:137]):[C:57]:1[H:138])([H:139])[H:140])([C:58](=[O:59])[N:60]([C@@:61]([C:62]([C:63]([C:64]([C:65]([N:66]([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:151])[H:152])=[O:75])([H:153])[H:154])([H:155])[H:156])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:157]):[C:84]([H:158]):[C:85]([N+:86](=[O:87])[O:88][H:159]):[C:89]([H:160]):[C:90]:1[N+:91](=[O:92])[O:93][H:161])[H:162])([H:163])[H:164])([H:165])[H:166])[H:167])[H:168])[H:169])[H:170])[H:171])[H:172])[H:173])[H:174])[H:175]

Derived Operators

EVODEX.1-F510 - Elemental Balance

O	-4
C	-25
N	-8
H	-40

EVODEX.1-M483 - Mass Difference

-516.3176000000001

EVODEX.1-E1328 - 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](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7:38](-[#6@@:39])-[H:157])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#7:38](-[#6@@:39])(-[H:157])-[H]

EVODEX.1-C629 - Reaction Operator C

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

EVODEX.1-N784 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:38](-[#6@@:39])-[H:163])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#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]>>[H]-[#7:38](-[#6@@:39])-[H:163]

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-R5986

[C:1]([C:2]([C:3]([H:95])([H:96])[H:97])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([C:13]([N:14]([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([N:15]([C:16](=[O:17])[C:18]1:[C:19]([H:108]):[C:20]([H:109]):[C:21]([H:110]):[C:22]([H:111]):[C:23]:1[N:24]([H:112])[H:113])[H:114])[H:115])[H:116])([C:25](=[O:26])[N:27]([C@@:28]([C:29]([C:30]([C:31]([N:32]([C:33](=[N:34][H:117])[N:35]([H:118])[H:119])[H:120])([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([C:41]1:[C:42]([H:127]):[C:43]([H:128]):[C:44]([H:129]):[C:45]([H:130]):[C:46]:1[H:131])([H:132])[H:133])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([C:52]1:[C:53]([H:134]):[C:54]([H:135]):[C:55]([H:136]):[C:56]([H:137]):[C:57]:1[H:138])([H:139])[H:140])([C:58](=[O:59])[N:60]([C@@:61]([C:62]([C:63]([C:64]([C:65]([N:66]([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:151])[H:152])=[O:75])([H:153])[H:154])([H:155])[H:156])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:157]):[C:84]([H:158]):[C:85]([N+:86](=[O:87])[O:88][H:159]):[C:89]([H:160]):[C:90]:1[N+:91](=[O:92])[O:93][H:161])[H:162])([H:163])[H:164])([H:165])[H:166])[H:167])[H:168])[H:169])[H:170])[H:171])[H:172])[H:173])[H:174])[H:175])[H:176])[H:177])[H:178])([H:179])[H:180])[H:181])([H:182])([H:183])[H:184].[H][O:94][H:185]>>[C:1]([C:2]([C:3]([H:95])([H:96])[H:97])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([C:13]([N:14]([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([N:15]([C:16](=[O:17])[C:18]1:[C:19]([H:108]):[C:20]([H:109]):[C:21]([H:110]):[C:22]([H:111]):[C:23]:1[N:24]([H:112])[H:113])[H:114])[H:115])[H:116])([C:25](=[O:26])[N:27]([C@@:28]([C:29]([C:30]([C:31]([N:32]([C:33](=[N:34][H:117])[N:35]([H:118])[H:119])[H:120])([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([C:36](=[O:37])[O:94][H:185])[H:176])[H:177])[H:178])([H:179])[H:180])[H:181])([H:182])([H:183])[H:184].[H][N:38]([C@@:39]([C:40]([C:41]1:[C:42]([H:127]):[C:43]([H:128]):[C:44]([H:129]):[C:45]([H:130]):[C:46]:1[H:131])([H:132])[H:133])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([C:52]1:[C:53]([H:134]):[C:54]([H:135]):[C:55]([H:136]):[C:56]([H:137]):[C:57]:1[H:138])([H:139])[H:140])([C:58](=[O:59])[N:60]([C@@:61]([C:62]([C:63]([C:64]([C:65]([N:66]([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:151])[H:152])=[O:75])([H:153])[H:154])([H:155])[H:156])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:157]):[C:84]([H:158]):[C:85]([N+:86](=[O:87])[O:88][H:159]):[C:89]([H:160]):[C:90]:1[N+:91](=[O:92])[O:93][H:161])[H:162])([H:163])[H:164])([H:165])[H:166])[H:167])[H:168])[H:169])[H:170])[H:171])[H:172])[H:173])[H:174])[H:175]