EVODEX.1-P5216 - 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([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)[N:25]([C@:20]([C:18]([N:17]([C@:9]([C:7]([N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:246])([H:247])[H:248])([H:244])[H:245])([C:4]([H:128])([H:129])[H:130])[H:243])([C:83](=[O:84])[N:85]([C@@:86]([C:87]([C:88]([C:89](=[O:90])[O:91][H:207])([H:208])[H:209])([H:210])[H:211])([C:92](=[O:93])[N:94]([C@@:95]([C:96]([C:97]([C:98]([C:99]([N:100]([C:101]1:[C:102]([H:212]):[C:103]([H:213]):[C:104]([N+:105](=[O:106])[O-:107]):[C:108]([H:214]):[C:109]:1[N+:110](=[O:111])[O-:112])[H:215])([H:216])[H:217])([H:218])[H:219])([H:220])[H:221])([H:222])[H:223])([C:113](=[O:114])[N:115]([C@:116]([C:117]([C:118]([C:119]([N:120]([C:121](=[N:122][H:224])[N:123]([H:225])[H:226])[H:227])([H:228])[H:229])([H:230])[H:231])([H:232])[H:233])([C:124]([N:125]([H:234])[H:235])=[O:126])[H:236])[H:237])[H:238])[H:239])[H:240])[H:241])[H:242])[H:206])=[O:8])([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:131])[N:16]([H:132])[H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])[H:140])[H:205])[H:204])=[O:19])([C:21]([C:22]([C:23]([H:141])([H:142])[H:143])([C:24]([H:144])([H:145])[H:146])[H:147])([H:148])[H:149])[H:203])[H:202])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1:C([H]):N:C([H]):N:1[H])C([H])([H])C1:C([H]):N([H]):C2:C([H]):C([H]):C([H]):C([H]):C:1:2)N([H])C(=O)C([H])([H])N([H])[H]>>[H][N:25]([C@:20]([C:18]([N:17]([C@:9]([C:7]([N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:246])([H:247])[H:248])([H:244])[H:245])([C:4]([H:128])([H:129])[H:130])[H:243])([C:83](=[O:84])[N:85]([C@@:86]([C:87]([C:88]([C:89](=[O:90])[O:91][H:207])([H:208])[H:209])([H:210])[H:211])([C:92](=[O:93])[N:94]([C@@:95]([C:96]([C:97]([C:98]([C:99]([N:100]([C:101]1:[C:102]([H:212]):[C:103]([H:213]):[C:104]([N+:105](=[O:106])[O-:107]):[C:108]([H:214]):[C:109]:1[N+:110](=[O:111])[O-:112])[H:215])([H:216])[H:217])([H:218])[H:219])([H:220])[H:221])([H:222])[H:223])([C:113](=[O:114])[N:115]([C@:116]([C:117]([C:118]([C:119]([N:120]([C:121](=[N:122][H:224])[N:123]([H:225])[H:226])[H:227])([H:228])[H:229])([H:230])[H:231])([H:232])[H:233])([C:124]([N:125]([H:234])[H:235])=[O:126])[H:236])[H:237])[H:238])[H:239])[H:240])[H:241])[H:242])[H:206])=[O:8])([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:131])[N:16]([H:132])[H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])[H:140])[H:205])[H:204])=[O:19])([C:21]([C:22]([C:23]([H:141])([H:142])[H:143])([C:24]([H:144])([H:145])[H:146])[H:147])([H:148])[H:149])[H:203])[H:202]

Derived Operators

EVODEX.1-F528 - Elemental Balance

O	-8
C	-36
N	-13
H	-51

EVODEX.1-M500 - Mass Difference

-793.39883

EVODEX.1-E1347 - Reaction Operator E

[#7:5](-[#6@:4])(-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6@@](-[#7](-[#6](=[#8])-[#6@@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#7](-[H])-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])(-[#6@@](-[#6](-[H])(-[H])-[H])(-[#8]-[H])-[H])-[H])-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])-[H])-[H])(-[H])-[H])-[H:188]>>[#7:5](-[#6@:4])(-[H:188])-[H]

EVODEX.1-C654 - 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](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:25])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[H]>>[H]-[#7:25]

EVODEX.1-N810 - 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](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:25](-[#6@:20])-[H:202])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[H]>>[H]-[#7:25](-[#6@:20])-[H:202]

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-R5977

[C:1]([C:2]([C@:3]([C:4]([H:128])([H:129])[H:130])([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:131])[N:16]([H:132])[H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])[H:140])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]([C:23]([H:141])([H:142])[H:143])([C:24]([H:144])([H:145])[H:146])[H:147])([H:148])[H:149])([N:25]([C:26](=[O:27])[C:28]([N:29]([C:30](=[O:31])[C@@:32]([N:33]([C:34](=[O:35])[C@@:36]([N:37]([C:38](=[O:39])[C@:40]([C:41]([C:42]1:[C:43]([H:150]):[N:44]:[C:45]([H:151]):[N:46]:1[H:152])([H:153])[H:154])([N:47]([C:48](=[O:49])[C@:50]([C:51]([C:52]1:[C:53]([H:155]):[N:54]([H:156]):[C:55]2:[C:56]([H:157]):[C:57]([H:158]):[C:58]([H:159]):[C:59]([H:160]):[C:60]:1:2)([H:161])[H:162])([N:61]([C:62](=[O:63])[C@:64]([C:65]([C:66]([C:67]([N:68]([C:69](=[N:70][H:163])[N:71]([H:164])[H:165])[H:166])([H:167])[H:168])([H:169])[H:170])([H:171])[H:172])([N:72]([C:73](=[O:74])[C:75]([N:76]([H:173])[H:174])([H:175])[H:176])[H:177])[H:178])[H:179])[H:180])[H:181])[H:182])[H:183])([C@@:77]([C:78]([H:184])([H:185])[H:186])([O:79][H:187])[H:188])[H:189])[H:190])([C:80]([C:81]([H:191])([H:192])[H:193])([C:82]([H:194])([H:195])[H:196])[H:197])[H:198])[H:199])([H:200])[H:201])[H:202])[H:203])[H:204])[H:205])[H:206])([C:83](=[O:84])[N:85]([C@@:86]([C:87]([C:88]([C:89](=[O:90])[O:91][H:207])([H:208])[H:209])([H:210])[H:211])([C:92](=[O:93])[N:94]([C@@:95]([C:96]([C:97]([C:98]([C:99]([N:100]([C:101]1:[C:102]([H:212]):[C:103]([H:213]):[C:104]([N+:105](=[O:106])[O-:107]):[C:108]([H:214]):[C:109]:1[N+:110](=[O:111])[O-:112])[H:215])([H:216])[H:217])([H:218])[H:219])([H:220])[H:221])([H:222])[H:223])([C:113](=[O:114])[N:115]([C@:116]([C:117]([C:118]([C:119]([N:120]([C:121](=[N:122][H:224])[N:123]([H:225])[H:226])[H:227])([H:228])[H:229])([H:230])[H:231])([H:232])[H:233])([C:124]([N:125]([H:234])[H:235])=[O:126])[H:236])[H:237])[H:238])[H:239])[H:240])[H:241])[H:242])[H:243])([H:244])[H:245])([H:246])([H:247])[H:248].[H][O:127][H:249]>>[C:26](=[O:27])([C:28]([N:29]([C:30](=[O:31])[C@@:32]([N:33]([C:34](=[O:35])[C@@:36]([N:37]([C:38](=[O:39])[C@:40]([C:41]([C:42]1:[C:43]([H:150]):[N:44]:[C:45]([H:151]):[N:46]:1[H:152])([H:153])[H:154])([N:47]([C:48](=[O:49])[C@:50]([C:51]([C:52]1:[C:53]([H:155]):[N:54]([H:156]):[C:55]2:[C:56]([H:157]):[C:57]([H:158]):[C:58]([H:159]):[C:59]([H:160]):[C:60]:1:2)([H:161])[H:162])([N:61]([C:62](=[O:63])[C@:64]([C:65]([C:66]([C:67]([N:68]([C:69](=[N:70][H:163])[N:71]([H:164])[H:165])[H:166])([H:167])[H:168])([H:169])[H:170])([H:171])[H:172])([N:72]([C:73](=[O:74])[C:75]([N:76]([H:173])[H:174])([H:175])[H:176])[H:177])[H:178])[H:179])[H:180])[H:181])[H:182])[H:183])([C@@:77]([C:78]([H:184])([H:185])[H:186])([O:79][H:187])[H:188])[H:189])[H:190])([C:80]([C:81]([H:191])([H:192])[H:193])([C:82]([H:194])([H:195])[H:196])[H:197])[H:198])[H:199])([H:200])[H:201])[O:127][H:249].[H][N:25]([C@:20]([C:18]([N:17]([C@:9]([C:7]([N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:246])([H:247])[H:248])([H:244])[H:245])([C:4]([H:128])([H:129])[H:130])[H:243])([C:83](=[O:84])[N:85]([C@@:86]([C:87]([C:88]([C:89](=[O:90])[O:91][H:207])([H:208])[H:209])([H:210])[H:211])([C:92](=[O:93])[N:94]([C@@:95]([C:96]([C:97]([C:98]([C:99]([N:100]([C:101]1:[C:102]([H:212]):[C:103]([H:213]):[C:104]([N+:105](=[O:106])[O-:107]):[C:108]([H:214]):[C:109]:1[N+:110](=[O:111])[O-:112])[H:215])([H:216])[H:217])([H:218])[H:219])([H:220])[H:221])([H:222])[H:223])([C:113](=[O:114])[N:115]([C@:116]([C:117]([C:118]([C:119]([N:120]([C:121](=[N:122][H:224])[N:123]([H:225])[H:226])[H:227])([H:228])[H:229])([H:230])[H:231])([H:232])[H:233])([C:124]([N:125]([H:234])[H:235])=[O:126])[H:236])[H:237])[H:238])[H:239])[H:240])[H:241])[H:242])[H:206])=[O:8])([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:131])[N:16]([H:132])[H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])[H:140])[H:205])[H:204])=[O:19])([C:21]([C:22]([C:23]([H:141])([H:142])[H:143])([C:24]([H:144])([H:145])[H:146])[H:147])([H:148])[H:149])[H:203])[H:202]