SMIRKS
[H]OC([H])([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[H])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H])N([H])[C:36]([C@@:30]([N:29]([C:27]([C@:5]([C:4]([C:2]([C:1]([H:119])([H:120])[H:121])([C:3]([H:61])([H:62])[H:63])[H:118])([H:116])[H:117])([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([C:13]([N:14]([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([N:15]([C:16](=[O:17])[C@:18]([C:19]([H:74])([H:75])[H:76])([N:20]([C:21](=[O:22])[C@@:23]([N:24]([H:77])[H:78])([C:25]([O:26][H:79])([H:80])[H:81])[H:82])[H:83])[H:84])[H:85])[H:86])[H:87])[H:115])=[O:28])[H:114])([C:31]([C:32]([C:33]([N:34]([H:88])[H:89])=[O:35])([H:90])[H:91])([H:92])[H:93])[H:113])=[O:37].[H][O:60][H:122]>>[C:1]([C:2]([C:3]([H:61])([H:62])[H:63])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([C:13]([N:14]([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([N:15]([C:16](=[O:17])[C@:18]([C:19]([H:74])([H:75])[H:76])([N:20]([C:21](=[O:22])[C@@:23]([N:24]([H:77])[H:78])([C:25]([O:26][H:79])([H:80])[H:81])[H:82])[H:83])[H:84])[H:85])[H:86])[H:87])([C:27](=[O:28])[N:29]([C@@:30]([C:31]([C:32]([C:33]([N:34]([H:88])[H:89])=[O:35])([H:90])[H:91])([H:92])[H:93])([C:36](=[O:37])[O:60][H:122])[H:113])[H:114])[H:115])([H:116])[H:117])[H:118])([H:119])([H:120])[H:121]
Derived Operators
EVODEX.1-F515 - Elemental Balance
| O | -4 |
| C | -14 |
| N | -4 |
| H | -20 |
EVODEX.1-M488 - Mass Difference
-308.14860000000004
EVODEX.1-E1333 - Reaction Operator E
[#6:37](-[#6@@:31])(=[#8:38])-[#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](-[#7](-[H])-[H])=[#8])-[H])-[H])(-[H])-[H])-[H])-[H])-[H].[#8:61](-[H:126])-[H]>>[#6:37](-[#6@@:31])(=[#8:38])-[#8:61]-[H:126]
EVODEX.1-C656 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[#7](-[H])-[#6:37].[H]-[#8:61]>>[#6:37]-[#8:61]
EVODEX.1-N812 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[#7](-[H])-[#6:37](-[#6@@:31])=[#8:38].[H]-[#8:61]-[H:121]>>[#6:37](-[#6@@:31])(=[#8:38])-[#8:61]-[H:121]
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-R6001
[C:1]([C:2]([C:3]([H:61])([H:62])[H:63])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([C:13]([N:14]([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([N:15]([C:16](=[O:17])[C@:18]([C:19]([H:74])([H:75])[H:76])([N:20]([C:21](=[O:22])[C@@:23]([N:24]([H:77])[H:78])([C:25]([O:26][H:79])([H:80])[H:81])[H:82])[H:83])[H:84])[H:85])[H:86])[H:87])([C:27](=[O:28])[N:29]([C@@:30]([C:31]([C:32]([C:33]([N:34]([H:88])[H:89])=[O:35])([H:90])[H:91])([H:92])[H:93])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([O:41][H:94])([H:95])[H:96])([C:42](=[O:43])[N:44]([C:45]([C:46](=[O:47])[N:48]([C@@:49]([C:50]([C:51]1:[C:52]([H:97]):[C:53]([H:98]):[C:54]([H:99]):[C:55]([H:100]):[C:56]:1[H:101])([H:102])[H:103])([C:57]([N:58]([H:104])[H:105])=[O:59])[H:106])[H:107])([H:108])[H:109])[H:110])[H:111])[H:112])[H:113])[H:114])[H:115])([H:116])[H:117])[H:118])([H:119])([H:120])[H:121].[H][O:60][H:122]>>[C:1]([C:2]([C:3]([H:61])([H:62])[H:63])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([C:13]([N:14]([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([N:15]([C:16](=[O:17])[C@:18]([C:19]([H:74])([H:75])[H:76])([N:20]([C:21](=[O:22])[C@@:23]([N:24]([H:77])[H:78])([C:25]([O:26][H:79])([H:80])[H:81])[H:82])[H:83])[H:84])[H:85])[H:86])[H:87])([C:27](=[O:28])[N:29]([C@@:30]([C:31]([C:32]([C:33]([N:34]([H:88])[H:89])=[O:35])([H:90])[H:91])([H:92])[H:93])([C:36](=[O:37])[O:60][H:122])[H:113])[H:114])[H:115])([H:116])[H:117])[H:118])([H:119])([H:120])[H:121].[H][N:38]([C@@:39]([C:40]([O:41][H:94])([H:95])[H:96])([C:42](=[O:43])[N:44]([C:45]([C:46](=[O:47])[N:48]([C@@:49]([C:50]([C:51]1:[C:52]([H:97]):[C:53]([H:98]):[C:54]([H:99]):[C:55]([H:100]):[C:56]:1[H:101])([H:102])[H:103])([C:57]([N:58]([H:104])[H:105])=[O:59])[H:106])[H:107])([H:108])[H:109])[H:110])[H:111])[H:112]