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)O[H])C([H])([H])[H])C([H])([H])C1:C([H]):N([H]):C2:C([H]):C([H]):C([H]):C([H]):C:1:2)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])[C:57]([C@@:51]([N:50]([C:48]([C@@:47]([N:46]([C:44]([C@:4]([C:2]([C:1]([H:237])([H:238])[H:239])([C:3]([H:124])([H:125])[H:126])[H:236])([N:5]([C:6](=[O:7])[C@:8]([C:9]([H:127])([H:128])[H:129])([N:10]([C:11](=[O:12])[C@:13]([C:14]([O:15][H:130])([H:131])[H:132])([N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C@:23]([C:24]([C:25]1:[C:26]([H:133]):[N:27]([H:134]):[C:28]2:[C:29]([H:135]):[C:30]([H:136]):[C:31]([H:137]):[C:32]([H:138]):[C:33]:1:2)([H:139])[H:140])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:141])[H:142])([C:39]([O:40][H:143])([H:144])[H:145])[H:146])[H:147])[H:148])[H:149])([C@@:41]([C:42]([H:150])([H:151])[H:152])([O:43][H:153])[H:154])[H:155])[H:156])[H:157])[H:158])[H:159])[H:160])[H:235])=[O:45])[H:234])([C:120]([C:121]([H:226])([H:227])[H:228])([C:122]([H:229])([H:230])[H:231])[H:232])[H:233])=[O:49])[H:225])([C:52]([C:53]([C:54]([N:55]([H:161])[H:162])=[O:56])([H:163])[H:164])([H:165])[H:166])[H:224])=[O:58])C([H])([H])O[H])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H].[H][O:123][H:240]>>[C:1]([C:2]([C:3]([H:124])([H:125])[H:126])([C@:4]([N:5]([C:6](=[O:7])[C@:8]([C:9]([H:127])([H:128])[H:129])([N:10]([C:11](=[O:12])[C@:13]([C:14]([O:15][H:130])([H:131])[H:132])([N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C@:23]([C:24]([C:25]1:[C:26]([H:133]):[N:27]([H:134]):[C:28]2:[C:29]([H:135]):[C:30]([H:136]):[C:31]([H:137]):[C:32]([H:138]):[C:33]:1:2)([H:139])[H:140])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:141])[H:142])([C:39]([O:40][H:143])([H:144])[H:145])[H:146])[H:147])[H:148])[H:149])([C@@:41]([C:42]([H:150])([H:151])[H:152])([O:43][H:153])[H:154])[H:155])[H:156])[H:157])[H:158])[H:159])[H:160])([C:44](=[O:45])[N:46]([C@:47]([C:48](=[O:49])[N:50]([C@@:51]([C:52]([C:53]([C:54]([N:55]([H:161])[H:162])=[O:56])([H:163])[H:164])([H:165])[H:166])([C:57](=[O:58])[O:123][H:240])[H:224])[H:225])([C:120]([C:121]([H:226])([H:227])[H:228])([C:122]([H:229])([H:230])[H:231])[H:232])[H:233])[H:234])[H:235])[H:236])([H:237])([H:238])[H:239]
Derived Operators
EVODEX.1-F529 - Elemental Balance
| O | -9 |
| C | -40 |
| N | -12 |
| H | -58 |
EVODEX.1-M501 - Mass Difference
-850.44544
EVODEX.1-E1348 - Reaction Operator E
[#6:65](-[#6@@:59])(=[#8:66])-[#7](-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[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](-[#6@@](-[#6](-[#6](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])(-[H])-[H])-[H])-[H])-[H].[#8:128](-[H:245])-[H]>>[#6:65](-[#6@@:59])(=[#8:66])-[#8:128]-[H:245]
EVODEX.1-C1434 - 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])-[#8]-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:57])-[#6](-[H])(-[H])-[#8]-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H].[#6@@:47]).[H]-[#8:123]>>([#6:57]-[#8:123].[#6@:47])
EVODEX.1-N1827 - 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])-[#8]-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:57](-[#6@@:51])=[#8:58])-[#6](-[H])(-[H])-[#8]-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H].[#6:48]-[#6@@:47](-[#7:46])(-[#6:120])-[H:233]).[H]-[#8:123]-[H:240]>>([#7:46]-[#6@:47](-[#6:48])(-[#6:120])-[H:233].[#6:57](-[#6@@:51])(=[#8:58])-[#8:123]-[H:240])
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R6020
[C:1]([C:2]([C:3]([H:124])([H:125])[H:126])([C@:4]([N:5]([C:6](=[O:7])[C@:8]([C:9]([H:127])([H:128])[H:129])([N:10]([C:11](=[O:12])[C@:13]([C:14]([O:15][H:130])([H:131])[H:132])([N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C@:23]([C:24]([C:25]1:[C:26]([H:133]):[N:27]([H:134]):[C:28]2:[C:29]([H:135]):[C:30]([H:136]):[C:31]([H:137]):[C:32]([H:138]):[C:33]:1:2)([H:139])[H:140])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:141])[H:142])([C:39]([O:40][H:143])([H:144])[H:145])[H:146])[H:147])[H:148])[H:149])([C@@:41]([C:42]([H:150])([H:151])[H:152])([O:43][H:153])[H:154])[H:155])[H:156])[H:157])[H:158])[H:159])[H:160])([C:44](=[O:45])[N:46]([C@:47]([C:48](=[O:49])[N:50]([C@@:51]([C:52]([C:53]([C:54]([N:55]([H:161])[H:162])=[O:56])([H:163])[H:164])([H:165])[H:166])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([O:62][H:167])([H:168])[H:169])([C:63](=[O:64])[N:65]([C:66]([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]1:[C:73]([H:170]):[C:74]([H:171]):[C:75]([H:172]):[C:76]([H:173]):[C:77]:1[H:174])([H:175])[H:176])([C:78](=[O:79])[N:80]([C@@:81]([C:82]([C:83]([C:84]([N:85]([C:86](=[N:87][H:177])[N:88]([H:178])[H:179])[H:180])([H:181])[H:182])([H:183])[H:184])([H:185])[H:186])([C:89](=[O:90])[N:91]([C@@:92]([C:93]([C:94]([C:95]([C:96]([N:97]([H:187])[H:188])([H:189])[H:190])([H:191])[H:192])([H:193])[H:194])([H:195])[H:196])([C:98](=[O:99])[N:100]([C@@:101]([C:102]([C:103]1:[C:104]([H:197]):[N:105]([H:198]):[C:106]2:[C:107]([H:199]):[C:108]([H:200]):[C:109]([H:201]):[C:110]([H:202]):[C:111]:1:2)([H:203])[H:204])([C:112](=[O:113])[N:114]([C@@:115]([C:116]([H:205])([H:206])[H:207])([C:117](=[O:118])[O:119][H:208])[H:209])[H:210])[H:211])[H:212])[H:213])[H:214])[H:215])[H:216])[H:217])[H:218])([H:219])[H:220])[H:221])[H:222])[H:223])[H:224])[H:225])([C:120]([C:121]([H:226])([H:227])[H:228])([C:122]([H:229])([H:230])[H:231])[H:232])[H:233])[H:234])[H:235])[H:236])([H:237])([H:238])[H:239].[H][O:123][H:240]>>[C:1]([C:2]([C:3]([H:124])([H:125])[H:126])([C@:4]([N:5]([C:6](=[O:7])[C@:8]([C:9]([H:127])([H:128])[H:129])([N:10]([C:11](=[O:12])[C@:13]([C:14]([O:15][H:130])([H:131])[H:132])([N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C@:23]([C:24]([C:25]1:[C:26]([H:133]):[N:27]([H:134]):[C:28]2:[C:29]([H:135]):[C:30]([H:136]):[C:31]([H:137]):[C:32]([H:138]):[C:33]:1:2)([H:139])[H:140])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:141])[H:142])([C:39]([O:40][H:143])([H:144])[H:145])[H:146])[H:147])[H:148])[H:149])([C@@:41]([C:42]([H:150])([H:151])[H:152])([O:43][H:153])[H:154])[H:155])[H:156])[H:157])[H:158])[H:159])[H:160])([C:44](=[O:45])[N:46]([C@:47]([C:48](=[O:49])[N:50]([C@@:51]([C:52]([C:53]([C:54]([N:55]([H:161])[H:162])=[O:56])([H:163])[H:164])([H:165])[H:166])([C:57](=[O:58])[O:123][H:240])[H:224])[H:225])([C:120]([C:121]([H:226])([H:227])[H:228])([C:122]([H:229])([H:230])[H:231])[H:232])[H:233])[H:234])[H:235])[H:236])([H:237])([H:238])[H:239].[H][N:59]([C@@:60]([C:61]([O:62][H:167])([H:168])[H:169])([C:63](=[O:64])[N:65]([C:66]([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]1:[C:73]([H:170]):[C:74]([H:171]):[C:75]([H:172]):[C:76]([H:173]):[C:77]:1[H:174])([H:175])[H:176])([C:78](=[O:79])[N:80]([C@@:81]([C:82]([C:83]([C:84]([N:85]([C:86](=[N:87][H:177])[N:88]([H:178])[H:179])[H:180])([H:181])[H:182])([H:183])[H:184])([H:185])[H:186])([C:89](=[O:90])[N:91]([C@@:92]([C:93]([C:94]([C:95]([C:96]([N:97]([H:187])[H:188])([H:189])[H:190])([H:191])[H:192])([H:193])[H:194])([H:195])[H:196])([C:98](=[O:99])[N:100]([C@@:101]([C:102]([C:103]1:[C:104]([H:197]):[N:105]([H:198]):[C:106]2:[C:107]([H:199]):[C:108]([H:200]):[C:109]([H:201]):[C:110]([H:202]):[C:111]:1:2)([H:203])[H:204])([C:112](=[O:113])[N:114]([C@@:115]([C:116]([H:205])([H:206])[H:207])([C:117](=[O:118])[O:119][H:208])[H:209])[H:210])[H:211])[H:212])[H:213])[H:214])[H:215])[H:216])[H:217])[H:218])([H:219])[H:220])[H:221])[H:222])[H:223]