SMIRKS
[H]OC1:C([H]):C([H]):C2:C(C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:20]([C:19]([C:17]([N:16]([C@:14]([C:12]([N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:100])([H:101])[H:102])([H:98])[H:99])([H:96])[H:97])([C:47](=[O:48])[N:49]([C:50]([C:51]([C:52](=[O:53])[O:54][H:89])([H:90])[H:91])([H:92])[H:93])[H:94])[H:95])[H:88])=[O:8])([C:10]([H:56])([H:57])[H:58])[H:87])[H:86])=[O:13])([C:15]([H:59])([H:60])[H:61])[H:85])[H:84])=[O:18])([H:82])[H:83])[H:81])C([H])([H])[H])C([H])([H])[H]):C([H]):C(=O):O:C:2:C:1[H]>>[H][N:20]([C:19]([C:17]([N:16]([C@:14]([C:12]([N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:100])([H:101])[H:102])([H:98])[H:99])([H:96])[H:97])([C:47](=[O:48])[N:49]([C:50]([C:51]([C:52](=[O:53])[O:54][H:89])([H:90])[H:91])([H:92])[H:93])[H:94])[H:95])[H:88])=[O:8])([C:10]([H:56])([H:57])[H:58])[H:87])[H:86])=[O:13])([C:15]([H:59])([H:60])[H:61])[H:85])[H:84])=[O:18])([H:82])[H:83])[H:81]
Derived Operators
EVODEX.1-F538 - Elemental Balance
| O | -6 |
| C | -18 |
| N | -2 |
| H | -18 |
EVODEX.1-M510 - Mass Difference
-358.11654
EVODEX.1-E1357 - Reaction Operator E
[#7:5](-[#6@:4])(-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#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])-[H])-[H:72]>>[#7:5](-[#6@:4])(-[H:72])-[H]
EVODEX.1-C674 - 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](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:9])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H]>>[H]-[#7:9]
EVODEX.1-N831 - 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](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:9](-[#6:8])-[H:72])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H]>>[H]-[#7:9](-[#6:8])-[H:72]
Source Full Reactions
EVODEX.1-R6154
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:56])([H:57])[H:58])([N:11]([C:12](=[O:13])[C@:14]([C:15]([H:59])([H:60])[H:61])([N:16]([C:17](=[O:18])[C:19]([N:20]([C:21](=[O:22])[C@:23]([C:24]([H:62])([H:63])[H:64])([N:25]([C:26](=[O:27])[C@:28]([C:29]([H:65])([H:66])[H:67])([N:30]([C:31](=[O:32])[C:33]([C:34]([C:35]1:[C:36]([H:68]):[C:37](=[O:38]):[O:39]:[C:40]2:[C:41]([H:69]):[C:42]([O:43][H:70]):[C:44]([H:71]):[C:45]([H:72]):[C:46]:1:2)([H:73])[H:74])([H:75])[H:76])[H:77])[H:78])[H:79])[H:80])[H:81])([H:82])[H:83])[H:84])[H:85])[H:86])[H:87])[H:88])([C:47](=[O:48])[N:49]([C:50]([C:51]([C:52](=[O:53])[O:54][H:89])([H:90])[H:91])([H:92])[H:93])[H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])([H:101])[H:102].[H][O:55][H:103]>>[C:21](=[O:22])([C@:23]([C:24]([H:62])([H:63])[H:64])([N:25]([C:26](=[O:27])[C@:28]([C:29]([H:65])([H:66])[H:67])([N:30]([C:31](=[O:32])[C:33]([C:34]([C:35]1:[C:36]([H:68]):[C:37](=[O:38]):[O:39]:[C:40]2:[C:41]([H:69]):[C:42]([O:43][H:70]):[C:44]([H:71]):[C:45]([H:72]):[C:46]:1:2)([H:73])[H:74])([H:75])[H:76])[H:77])[H:78])[H:79])[H:80])[O:55][H:103].[H][N:20]([C:19]([C:17]([N:16]([C@:14]([C:12]([N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:100])([H:101])[H:102])([H:98])[H:99])([H:96])[H:97])([C:47](=[O:48])[N:49]([C:50]([C:51]([C:52](=[O:53])[O:54][H:89])([H:90])[H:91])([H:92])[H:93])[H:94])[H:95])[H:88])=[O:8])([C:10]([H:56])([H:57])[H:58])[H:87])[H:86])=[O:13])([C:15]([H:59])([H:60])[H:61])[H:85])[H:84])=[O:18])([H:82])[H:83])[H:81]