SMIRKS
[H]OC1:C([H]):C([H]):C2:C(C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)[N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:97])([H:98])[H:99])([H:95])[H:96])([H:93])[H:94])([C:33](=[O:34])[N:35]3[C:36]([H:74])([H:75])[C:37]([H:76])([H:77])[C:38]([H:78])([H:79])[C@:39]3([C:40](=[O:41])[N:42]([C@@:43]([C:44]([H:80])([H:81])[H:82])([C:45](=[O:46])[N:47]([C:48]([C:49]([C:50](=[O:51])[O:52][H:83])([H:84])[H:85])([H:86])[H:87])[H:88])[H:89])[H:90])[H:91])[H:92])[H:73])=[O:8])([C:10]([H:54])([H:55])[H:56])[H:72])[H:71])C([H])([H])[H]):C([H]):C(=O):O:C:2:C:1[H]>>[H][N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:97])([H:98])[H:99])([H:95])[H:96])([H:93])[H:94])([C:33](=[O:34])[N:35]1[C:36]([H:74])([H:75])[C:37]([H:76])([H:77])[C:38]([H:78])([H:79])[C@:39]1([C:40](=[O:41])[N:42]([C@@:43]([C:44]([H:80])([H:81])[H:82])([C:45](=[O:46])[N:47]([C:48]([C:49]([C:50](=[O:51])[O:52][H:83])([H:84])[H:85])([H:86])[H:87])[H:88])[H:89])[H:90])[H:91])[H:92])[H:73])=[O:8])([C:10]([H:54])([H:55])[H:56])[H:72])[H:71]
Derived Operators
EVODEX.1-F539 - Elemental Balance
| O | -5 |
| C | -15 |
| N | -1 |
| H | -13 |
EVODEX.1-M511 - Mass Difference
-287.07939
EVODEX.1-E1358 - Reaction Operator E
[#7:10](-[#6@:8])(-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#6](-[#6]1:[#6](-[H]):[#6](=[#8]):[#8]:[#6]2:[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])(-[H])-[H])-[H])-[H])-[H:73]>>[#7:10](-[#6@:8])(-[H:73])-[H]
EVODEX.1-C673 - Reaction Operator C
[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:22])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H]>>[H]-[#7:22]
EVODEX.1-N830 - Reaction Operator N
[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:22](-[#6@@:23])-[H:98])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H]>>[H]-[#7:22](-[#6@@:23])-[H:98]
Source Full Reactions
EVODEX.1-R6161
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:54])([H:55])[H:56])([N:11]([C:12](=[O:13])[C@:14]([C:15]([H:57])([H:58])[H:59])([N:16]([C:17](=[O:18])[C:19]([C:20]([C:21]1:[C:22]([H:60]):[C:23](=[O:24]):[O:25]:[C:26]2:[C:27]([H:61]):[C:28]([O:29][H:62]):[C:30]([H:63]):[C:31]([H:64]):[C:32]:1:2)([H:65])[H:66])([H:67])[H:68])[H:69])[H:70])[H:71])[H:72])[H:73])([C:33](=[O:34])[N:35]1[C:36]([H:74])([H:75])[C:37]([H:76])([H:77])[C:38]([H:78])([H:79])[C@:39]1([C:40](=[O:41])[N:42]([C@@:43]([C:44]([H:80])([H:81])[H:82])([C:45](=[O:46])[N:47]([C:48]([C:49]([C:50](=[O:51])[O:52][H:83])([H:84])[H:85])([H:86])[H:87])[H:88])[H:89])[H:90])[H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])([H:98])[H:99].[H][O:53][H:100]>>[C:12](=[O:13])([C@:14]([C:15]([H:57])([H:58])[H:59])([N:16]([C:17](=[O:18])[C:19]([C:20]([C:21]1:[C:22]([H:60]):[C:23](=[O:24]):[O:25]:[C:26]2:[C:27]([H:61]):[C:28]([O:29][H:62]):[C:30]([H:63]):[C:31]([H:64]):[C:32]:1:2)([H:65])[H:66])([H:67])[H:68])[H:69])[H:70])[O:53][H:100].[H][N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:97])([H:98])[H:99])([H:95])[H:96])([H:93])[H:94])([C:33](=[O:34])[N:35]1[C:36]([H:74])([H:75])[C:37]([H:76])([H:77])[C:38]([H:78])([H:79])[C@:39]1([C:40](=[O:41])[N:42]([C@@:43]([C:44]([H:80])([H:81])[H:82])([C:45](=[O:46])[N:47]([C:48]([C:49]([C:50](=[O:51])[O:52][H:83])([H:84])[H:85])([H:86])[H:87])[H:88])[H:89])[H:90])[H:91])[H:92])[H:73])=[O:8])([C:10]([H:54])([H:55])[H:56])[H:72])[H:71]