SMIRKS
[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:55]([C:54]([N:53]([C:51]([C@@:46]([N:45]([C:43]([C@@:37]([N:36]([C:34]([C@:5]([C:4]([C:3]([S:2][C:1]([H:137])([H:138])[H:139])([H:135])[H:136])([H:133])[H:134])([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([N:12]([H:70])[H:71])=[O:13])([H:72])[H:73])([N:14]([C:15](=[O:16])[C@:17]([C:18]([C:19]([C:20]([C:21]([N:22]([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([N:23]([C:24](=[O:25])[C@@:26]([N:27]([H:84])[H:85])([C:28]([C:29]1:[C:30]([H:86]):[N:31]:[C:32]([H:87]):[N:33]:1[H:88])([H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])[H:96])[H:132])=[O:35])[H:131])([C:38]([C:39]([C:40]([N:41]([H:97])[H:98])=[O:42])([H:99])[H:100])([H:101])[H:102])[H:130])=[O:44])[H:129])([C:47]([C:48]([C:49]([H:103])([H:104])[H:105])([C:50]([H:106])([H:107])[H:108])[H:109])([H:110])[H:111])[H:128])=[O:52])[H:127])([H:125])[H:126])=[O:56]>>[H]O[C:55]([C:54]([N:53]([C:51]([C@@:46]([N:45]([C:43]([C@@:37]([N:36]([C:34]([C@:5]([C:4]([C:3]([S:2][C:1]([H:137])([H:138])[H:139])([H:135])[H:136])([H:133])[H:134])([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([N:12]([H:70])[H:71])=[O:13])([H:72])[H:73])([N:14]([C:15](=[O:16])[C@:17]([C:18]([C:19]([C:20]([C:21]([N:22]([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([N:23]([C:24](=[O:25])[C@@:26]([N:27]([H:84])[H:85])([C:28]([C:29]1:[C:30]([H:86]):[N:31]:[C:32]([H:87]):[N:33]:1[H:88])([H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])[H:96])[H:132])=[O:35])[H:131])([C:38]([C:39]([C:40]([N:41]([H:97])[H:98])=[O:42])([H:99])[H:100])([H:101])[H:102])[H:130])=[O:44])[H:129])([C:47]([C:48]([C:49]([H:103])([H:104])[H:105])([C:50]([H:106])([H:107])[H:108])[H:109])([H:110])[H:111])[H:128])=[O:52])[H:127])([H:125])[H:126])=[O:56]
Derived Operators
EVODEX.1-F468 - Elemental Balance
| O | -1 |
| C | -6 |
| N | -4 |
| H | -12 |
EVODEX.1-M80 - Mass Difference
-156.10126
EVODEX.1-E1281 - Reaction Operator E
[#6:1]-[#6:2](=[#8:3])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]>>[#6:1]-[#6:2](=[#8:3])-[#8]-[H]
EVODEX.1-C573 - Reaction Operator C
[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:10]>>[H]-[#8]-[#6:10]
EVODEX.1-N728 - Reaction Operator N
[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:10](=[#8:11])-[#6@:12]>>[H]-[#8]-[#6:10](=[#8:11])-[#6@:12]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5709
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([N:12]([H:70])[H:71])=[O:13])([H:72])[H:73])([N:14]([C:15](=[O:16])[C@:17]([C:18]([C:19]([C:20]([C:21]([N:22]([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([N:23]([C:24](=[O:25])[C@@:26]([N:27]([H:84])[H:85])([C:28]([C:29]1:[C:30]([H:86]):[N:31]:[C:32]([H:87]):[N:33]:1[H:88])([H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])[H:96])([C:34](=[O:35])[N:36]([C@@:37]([C:38]([C:39]([C:40]([N:41]([H:97])[H:98])=[O:42])([H:99])[H:100])([H:101])[H:102])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]([C:49]([H:103])([H:104])[H:105])([C:50]([H:106])([H:107])[H:108])[H:109])([H:110])[H:111])([C:51](=[O:52])[N:53]([C:54]([C:55](=[O:56])[N:57]([C@@:58]([C:59]([C:60]([C:61]([N:62]([C:63](=[N:64][H:112])[N:65]([H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([C:66](=[O:67])[O:68][H:122])[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])[H:136])([H:137])([H:138])[H:139].[H][O:69][H:140]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([N:12]([H:70])[H:71])=[O:13])([H:72])[H:73])([N:14]([C:15](=[O:16])[C@:17]([C:18]([C:19]([C:20]([C:21]([N:22]([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([N:23]([C:24](=[O:25])[C@@:26]([N:27]([H:84])[H:85])([C:28]([C:29]1:[C:30]([H:86]):[N:31]:[C:32]([H:87]):[N:33]:1[H:88])([H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])[H:96])([C:34](=[O:35])[N:36]([C@@:37]([C:38]([C:39]([C:40]([N:41]([H:97])[H:98])=[O:42])([H:99])[H:100])([H:101])[H:102])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]([C:49]([H:103])([H:104])[H:105])([C:50]([H:106])([H:107])[H:108])[H:109])([H:110])[H:111])([C:51](=[O:52])[N:53]([C:54]([C:55](=[O:56])[O:69][H:140])([H:125])[H:126])[H:127])[H:128])[H:129])[H:130])[H:131])[H:132])([H:133])[H:134])([H:135])[H:136])([H:137])([H:138])[H:139].[H][N:57]([C@@:58]([C:59]([C:60]([C:61]([N:62]([C:63](=[N:64][H:112])[N:65]([H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([C:66](=[O:67])[O:68][H:122])[H:123])[H:124]