EVODEX.1-P5213 - 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:6]([C@@:5]([C@:3]([C:2]([C:1]([H:251])([H:252])[H:253])([H:249])[H:250])([C:4]([H:134])([H:135])[H:136])[H:248])([C:64](=[O:65])[N:66]([C@@:67]([C:68]([C:69]([C:70]([N:71]([C:72](=[N:73][H:190])[N:74]([H:191])[H:192])[H:193])([H:194])[H:195])([H:196])[H:197])([H:198])[H:199])([C:75](=[O:76])[N:77]([C@@:78]([C:79]([C:80]1:[C:81]([H:200]):[N:82]([H:201]):[C:83]2:[C:84]([H:202]):[C:85]([H:203]):[C:86]([H:204]):[C:87]([H:205]):[C:88]:1:2)([H:206])[H:207])([C:89](=[O:90])[N:91]([C@@:92]([C:93]([C:94]([C:95](=[O:96])[O:97][H:208])([H:209])[H:210])([H:211])[H:212])([C:98](=[O:99])[N:100]([C@@:101]([C:102]([C:103]([C:104]([C:105]([N:106]([C:107]1:[C:108]([H:213]):[C:109]([H:214]):[C:110]([N+:111](=[O:112])[O-:113]):[C:114]([H:215]):[C:115]:1[N+:116](=[O:117])[O-:118])[H:216])([H:217])[H:218])([H:219])[H:220])([H:221])[H:222])([H:223])[H:224])([C:119](=[O:120])[N:121]([C@:122]([C:123]([C:124]([C:125]([N:126]([C:127](=[N:128][H:225])[N:129]([H:226])[H:227])[H:228])([H:229])[H:230])([H:231])[H:232])([H:233])[H:234])([C:130]([N:131]([H:235])[H:236])=[O:132])[H:237])[H:238])[H:239])[H:240])[H:241])[H:242])[H:243])[H:244])[H:245])[H:246])[H:247])[H:189])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:6]([C@@:5]([C@:3]([C:2]([C:1]([H:251])([H:252])[H:253])([H:249])[H:250])([C:4]([H:134])([H:135])[H:136])[H:248])([C:64](=[O:65])[N:66]([C@@:67]([C:68]([C:69]([C:70]([N:71]([C:72](=[N:73][H:190])[N:74]([H:191])[H:192])[H:193])([H:194])[H:195])([H:196])[H:197])([H:198])[H:199])([C:75](=[O:76])[N:77]([C@@:78]([C:79]([C:80]1:[C:81]([H:200]):[N:82]([H:201]):[C:83]2:[C:84]([H:202]):[C:85]([H:203]):[C:86]([H:204]):[C:87]([H:205]):[C:88]:1:2)([H:206])[H:207])([C:89](=[O:90])[N:91]([C@@:92]([C:93]([C:94]([C:95](=[O:96])[O:97][H:208])([H:209])[H:210])([H:211])[H:212])([C:98](=[O:99])[N:100]([C@@:101]([C:102]([C:103]([C:104]([C:105]([N:106]([C:107]1:[C:108]([H:213]):[C:109]([H:214]):[C:110]([N+:111](=[O:112])[O-:113]):[C:114]([H:215]):[C:115]:1[N+:116](=[O:117])[O-:118])[H:216])([H:217])[H:218])([H:219])[H:220])([H:221])[H:222])([H:223])[H:224])([C:119](=[O:120])[N:121]([C@:122]([C:123]([C:124]([C:125]([N:126]([C:127](=[N:128][H:225])[N:129]([H:226])[H:227])[H:228])([H:229])[H:230])([H:231])[H:232])([H:233])[H:234])([C:130]([N:131]([H:235])[H:236])=[O:132])[H:237])[H:238])[H:239])[H:240])[H:241])[H:242])[H:243])[H:244])[H:245])[H:246])[H:247])[H:189]

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-R5974

[C:1]([C:2]([C@:3]([C:4]([H:134])([H:135])[H:136])([C@:5]([N:6]([C:7](=[O:8])[C:9]([N:10]([C:11](=[O:12])[C@@:13]([N:14]([C:15](=[O:16])[C@@:17]([N:18]([C:19](=[O:20])[C@:21]([C:22]([C:23]1:[C:24]([H:137]):[N:25]:[C:26]([H:138]):[N:27]:1[H:139])([H:140])[H:141])([N:28]([C:29](=[O:30])[C@:31]([C:32]([C:33]1:[C:34]([H:142]):[N:35]([H:143]):[C:36]2:[C:37]([H:144]):[C:38]([H:145]):[C:39]([H:146]):[C:40]([H:147]):[C:41]:1:2)([H:148])[H:149])([N:42]([C:43](=[O:44])[C@:45]([C:46]([C:47]([C:48]([N:49]([C:50](=[N:51][H:150])[N:52]([H:151])[H:152])[H:153])([H:154])[H:155])([H:156])[H:157])([H:158])[H:159])([N:53]([C:54](=[O:55])[C:56]([N:57]([H:160])[H:161])([H:162])[H:163])[H:164])[H:165])[H:166])[H:167])[H:168])[H:169])[H:170])([C@@:58]([C:59]([H:171])([H:172])[H:173])([O:60][H:174])[H:175])[H:176])[H:177])([C:61]([C:62]([H:178])([H:179])[H:180])([C:63]([H:181])([H:182])[H:183])[H:184])[H:185])[H:186])([H:187])[H:188])[H:189])([C:64](=[O:65])[N:66]([C@@:67]([C:68]([C:69]([C:70]([N:71]([C:72](=[N:73][H:190])[N:74]([H:191])[H:192])[H:193])([H:194])[H:195])([H:196])[H:197])([H:198])[H:199])([C:75](=[O:76])[N:77]([C@@:78]([C:79]([C:80]1:[C:81]([H:200]):[N:82]([H:201]):[C:83]2:[C:84]([H:202]):[C:85]([H:203]):[C:86]([H:204]):[C:87]([H:205]):[C:88]:1:2)([H:206])[H:207])([C:89](=[O:90])[N:91]([C@@:92]([C:93]([C:94]([C:95](=[O:96])[O:97][H:208])([H:209])[H:210])([H:211])[H:212])([C:98](=[O:99])[N:100]([C@@:101]([C:102]([C:103]([C:104]([C:105]([N:106]([C:107]1:[C:108]([H:213]):[C:109]([H:214]):[C:110]([N+:111](=[O:112])[O-:113]):[C:114]([H:215]):[C:115]:1[N+:116](=[O:117])[O-:118])[H:216])([H:217])[H:218])([H:219])[H:220])([H:221])[H:222])([H:223])[H:224])([C:119](=[O:120])[N:121]([C@:122]([C:123]([C:124]([C:125]([N:126]([C:127](=[N:128][H:225])[N:129]([H:226])[H:227])[H:228])([H:229])[H:230])([H:231])[H:232])([H:233])[H:234])([C:130]([N:131]([H:235])[H:236])=[O:132])[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:249])[H:250])([H:251])([H:252])[H:253].[H][O:133][H:254]>>[C:7](=[O:8])([C:9]([N:10]([C:11](=[O:12])[C@@:13]([N:14]([C:15](=[O:16])[C@@:17]([N:18]([C:19](=[O:20])[C@:21]([C:22]([C:23]1:[C:24]([H:137]):[N:25]:[C:26]([H:138]):[N:27]:1[H:139])([H:140])[H:141])([N:28]([C:29](=[O:30])[C@:31]([C:32]([C:33]1:[C:34]([H:142]):[N:35]([H:143]):[C:36]2:[C:37]([H:144]):[C:38]([H:145]):[C:39]([H:146]):[C:40]([H:147]):[C:41]:1:2)([H:148])[H:149])([N:42]([C:43](=[O:44])[C@:45]([C:46]([C:47]([C:48]([N:49]([C:50](=[N:51][H:150])[N:52]([H:151])[H:152])[H:153])([H:154])[H:155])([H:156])[H:157])([H:158])[H:159])([N:53]([C:54](=[O:55])[C:56]([N:57]([H:160])[H:161])([H:162])[H:163])[H:164])[H:165])[H:166])[H:167])[H:168])[H:169])[H:170])([C@@:58]([C:59]([H:171])([H:172])[H:173])([O:60][H:174])[H:175])[H:176])[H:177])([C:61]([C:62]([H:178])([H:179])[H:180])([C:63]([H:181])([H:182])[H:183])[H:184])[H:185])[H:186])([H:187])[H:188])[O:133][H:254].[H][N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:251])([H:252])[H:253])([H:249])[H:250])([C:4]([H:134])([H:135])[H:136])[H:248])([C:64](=[O:65])[N:66]([C@@:67]([C:68]([C:69]([C:70]([N:71]([C:72](=[N:73][H:190])[N:74]([H:191])[H:192])[H:193])([H:194])[H:195])([H:196])[H:197])([H:198])[H:199])([C:75](=[O:76])[N:77]([C@@:78]([C:79]([C:80]1:[C:81]([H:200]):[N:82]([H:201]):[C:83]2:[C:84]([H:202]):[C:85]([H:203]):[C:86]([H:204]):[C:87]([H:205]):[C:88]:1:2)([H:206])[H:207])([C:89](=[O:90])[N:91]([C@@:92]([C:93]([C:94]([C:95](=[O:96])[O:97][H:208])([H:209])[H:210])([H:211])[H:212])([C:98](=[O:99])[N:100]([C@@:101]([C:102]([C:103]([C:104]([C:105]([N:106]([C:107]1:[C:108]([H:213]):[C:109]([H:214]):[C:110]([N+:111](=[O:112])[O-:113]):[C:114]([H:215]):[C:115]:1[N+:116](=[O:117])[O-:118])[H:216])([H:217])[H:218])([H:219])[H:220])([H:221])[H:222])([H:223])[H:224])([C:119](=[O:120])[N:121]([C@:122]([C:123]([C:124]([C:125]([N:126]([C:127](=[N:128][H:225])[N:129]([H:226])[H:227])[H:228])([H:229])[H:230])([H:231])[H:232])([H:233])[H:234])([C:130]([N:131]([H:235])[H:236])=[O:132])[H:237])[H:238])[H:239])[H:240])[H:241])[H:242])[H:243])[H:244])[H:245])[H:246])[H:247])[H:189]