SMIRKS
[H]C1=C(C([H])([H])[H])C2:C([H]):C([H]):C(N([H])[C:37]([C@@:32]([N:31]([C:29]([C@@:22]([N:21]([C:19]([C@@:13]([N:12]([C:10]([C@@:5]([N:4]([C:2]([C:1]([H:92])([H:93])[H:94])=[O:3])[H:91])([C:6]([C:7]([C:8]([H:52])([H:53])[H:54])([C:9]([H:55])([H:56])[H:57])[H:58])([H:59])[H:60])[H:90])=[O:11])[H:89])([C:14]([C:15]([C:16](=[O:17])[O:18][H:61])([H:62])[H:63])([H:64])[H:65])[H:88])=[O:20])[H:87])([C:23]([C:24]3:[C:25]([H:66]):[N:26]:[C:27]([H:67]):[N:28]:3[H:68])([H:69])[H:70])[H:86])=[O:30])[H:85])([C:33]([C:34](=[O:35])[O:36][H:71])([H:72])[H:73])[H:84])=[O:38]):C([H]):C:2OC1([H])[H]>>[H]O[C:37]([C@@:32]([N:31]([C:29]([C@@:22]([N:21]([C:19]([C@@:13]([N:12]([C:10]([C@@:5]([N:4]([C:2]([C:1]([H:92])([H:93])[H:94])=[O:3])[H:91])([C:6]([C:7]([C:8]([H:52])([H:53])[H:54])([C:9]([H:55])([H:56])[H:57])[H:58])([H:59])[H:60])[H:90])=[O:11])[H:89])([C:14]([C:15]([C:16](=[O:17])[O:18][H:61])([H:62])[H:63])([H:64])[H:65])[H:88])=[O:20])[H:87])([C:23]([C:24]1:[C:25]([H:66]):[N:26]:[C:27]([H:67]):[N:28]:1[H:68])([H:69])[H:70])[H:86])=[O:30])[H:85])([C:33]([C:34](=[O:35])[O:36][H:71])([H:72])[H:73])[H:84])=[O:38]
Derived Operators
EVODEX.1-F254 - Elemental Balance
| C | -10 |
| N | -1 |
| H | -9 |
EVODEX.1-M138 - Mass Difference
-143.07357
EVODEX.1-E982 - Reaction Operator E
[#6:31](-[#6@@:23])(=[#8:32])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[H])=[#6]-2-[#6](-[H])(-[H])-[H])-[H]>>[#6:31](-[#6@@:23])(=[#8:32])-[#8]-[H]
EVODEX.1-C602 - Reaction Operator C
[H]-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:37]):[#6](-[H]):[#6]:2-[#8]-[#6]-1(-[H])-[H]>>[H]-[#8]-[#6:37]
EVODEX.1-N759 - Reaction Operator N
[H]-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:37](-[#6@@:32])=[#8:38]):[#6](-[H]):[#6]:2-[#8]-[#6]-1(-[H])-[H]>>[H]-[#8]-[#6:37](-[#6@@:32])=[#8:38]
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-R5990
[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([C:7]([C:8]([H:52])([H:53])[H:54])([C:9]([H:55])([H:56])[H:57])[H:58])([H:59])[H:60])([C:10](=[O:11])[N:12]([C@@:13]([C:14]([C:15]([C:16](=[O:17])[O:18][H:61])([H:62])[H:63])([H:64])[H:65])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:66]):[N:26]:[C:27]([H:67]):[N:28]:1[H:68])([H:69])[H:70])([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34](=[O:35])[O:36][H:71])([H:72])[H:73])([C:37](=[O:38])[N:39]([C:40]1:[C:41]([H:74]):[C:42]([H:75]):[C:43]2:[C:44](:[C:45]:1[H:76])[O:46][C:47]([H:77])([H:78])[C:48]([H:79])=[C:49]2[C:50]([H:80])([H:81])[H:82])[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][O:51][H:95]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([C:7]([C:8]([H:52])([H:53])[H:54])([C:9]([H:55])([H:56])[H:57])[H:58])([H:59])[H:60])([C:10](=[O:11])[N:12]([C@@:13]([C:14]([C:15]([C:16](=[O:17])[O:18][H:61])([H:62])[H:63])([H:64])[H:65])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:66]):[N:26]:[C:27]([H:67]):[N:28]:1[H:68])([H:69])[H:70])([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34](=[O:35])[O:36][H:71])([H:72])[H:73])([C:37](=[O:38])[O:51][H:95])[H:84])[H:85])[H:86])[H:87])[H:88])[H:89])[H:90])[H:91])([H:92])([H:93])[H:94].[H][N:39]([C:40]1:[C:41]([H:74]):[C:42]([H:75]):[C:43]2:[C:44](:[C:45]:1[H:76])[O:46][C:47]([H:77])([H:78])[C:48]([H:79])=[C:49]2[C:50]([H:80])([H:81])[H:82])[H:83]