SMIRKS
[H]C1=C(C([H])([H])[H])C2:C([H]):C([H]):C(N([H])[C:10](=[O:11])[C@:12]([C:13]([C:14](=[O:15])[O:16][H:50])([H:51])[H:52])([N:17]([C:18](=[O:19])[C@@:20]([N:21]([C:22](=[O:23])[C@:24]([C:25]([C:26]([C:27](=[O:28])[O:29][H:53])([H:54])[H:55])([H:56])[H:57])([N:30]([C:31](=[O:32])[C@@:33]([N:34]([H:58])[H:59])([C:35]([C:36](=[O:37])[O:38][H:60])([H:61])[H:62])[H:63])[H:64])[H:65])[H:66])([C:39]([C:40]([H:67])([H:68])[H:69])([C:41]([H:70])([H:71])[H:72])[H:73])[H:74])[H:75])[H:76]):C([H]):C:2OC1([H])[H].[H][O:45][H:83]>>[C:10](=[O:11])([C@:12]([C:13]([C:14](=[O:15])[O:16][H:50])([H:51])[H:52])([N:17]([C:18](=[O:19])[C@@:20]([N:21]([C:22](=[O:23])[C@:24]([C:25]([C:26]([C:27](=[O:28])[O:29][H:53])([H:54])[H:55])([H:56])[H:57])([N:30]([C:31](=[O:32])[C@@:33]([N:34]([H:58])[H:59])([C:35]([C:36](=[O:37])[O:38][H:60])([H:61])[H:62])[H:63])[H:64])[H:65])[H:66])([C:39]([C:40]([H:67])([H:68])[H:69])([C:41]([H:70])([H:71])[H:72])[H:73])[H:74])[H:75])[H:76])[O:45][H:83]
Derived Operators
EVODEX.1-F474 - Elemental Balance
| C | -10 |
| O | -1 |
| N | -1 |
| H | -11 |
EVODEX.1-M453 - Mass Difference
-161.08413
EVODEX.1-E1288 - 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].[#8:45](-[H:90])-[H]>>[#6:31](-[#6@@:23])(=[#8:32])-[#8:45]-[H:90]
EVODEX.1-C1006 - Reaction Operator C
[H]-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:10]):[#6](-[H]):[#6]:2-[#8]-[#6]-1(-[H])-[H].[H]-[#8:45]>>[#6:10]-[#8:45]
EVODEX.1-N1253 - Reaction Operator N
[H]-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:10](=[#8:11])-[#6@:12]):[#6](-[H]):[#6]:2-[#8]-[#6]-1(-[H])-[H].[H]-[#8:45]-[H:83]>>[#6:10](=[#8:11])(-[#6@:12])-[#8:45]-[H:83]
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-R5991
[C:1]([C:2]1=[C:3]([H:46])[C:4]([H:47])([H:48])[O:5][C:6]2:[C:7]([H:49]):[C:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14](=[O:15])[O:16][H:50])([H:51])[H:52])([N:17]([C:18](=[O:19])[C@@:20]([N:21]([C:22](=[O:23])[C@:24]([C:25]([C:26]([C:27](=[O:28])[O:29][H:53])([H:54])[H:55])([H:56])[H:57])([N:30]([C:31](=[O:32])[C@@:33]([N:34]([H:58])[H:59])([C:35]([C:36](=[O:37])[O:38][H:60])([H:61])[H:62])[H:63])[H:64])[H:65])[H:66])([C:39]([C:40]([H:67])([H:68])[H:69])([C:41]([H:70])([H:71])[H:72])[H:73])[H:74])[H:75])[H:76])[H:77]):[C:42]([H:78]):[C:43]([H:79]):[C:44]:21)([H:80])([H:81])[H:82].[H][O:45][H:83]>>[C:10](=[O:11])([C@:12]([C:13]([C:14](=[O:15])[O:16][H:50])([H:51])[H:52])([N:17]([C:18](=[O:19])[C@@:20]([N:21]([C:22](=[O:23])[C@:24]([C:25]([C:26]([C:27](=[O:28])[O:29][H:53])([H:54])[H:55])([H:56])[H:57])([N:30]([C:31](=[O:32])[C@@:33]([N:34]([H:58])[H:59])([C:35]([C:36](=[O:37])[O:38][H:60])([H:61])[H:62])[H:63])[H:64])[H:65])[H:66])([C:39]([C:40]([H:67])([H:68])[H:69])([C:41]([H:70])([H:71])[H:72])[H:73])[H:74])[H:75])[H:76])[O:45][H:83].[H][N:9]([C:8]1:[C:7]([H:49]):[C:6]2:[C:44](:[C:43]([H:79]):[C:42]:1[H:78])[C:2]([C:1]([H:80])([H:81])[H:82])=[C:3]([H:46])[C:4]([H:47])([H:48])[O:5]2)[H:77]