SMIRKS
[H]C1:C(N([H])[C:11](=[O:12])[C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:47])[N:20]([H:48])[H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([N:21]([C:22](=[O:23])[C:24]([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]([C:31]([H:57])([H:58])[H:59])([C:32]([H:60])([H:61])[H:62])[H:63])([H:64])[H:65])([N:33]([C:34](=[O:35])[O:36][C:37]([C:38]([H:66])([H:67])[H:68])([C:39]([H:69])([H:70])[H:71])[C:40]([H:72])([H:73])[H:74])[H:75])[H:76])[H:77])([H:78])[H:79])[H:80])[H:81]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H]>>[H]O[C:11](=[O:12])[C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:47])[N:20]([H:48])[H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([N:21]([C:22](=[O:23])[C:24]([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]([C:31]([H:57])([H:58])[H:59])([C:32]([H:60])([H:61])[H:62])[H:63])([H:64])[H:65])([N:33]([C:34](=[O:35])[O:36][C:37]([C:38]([H:66])([H:67])[H:68])([C:39]([H:69])([H:70])[H:71])[C:40]([H:72])([H:73])[H:74])[H:75])[H:76])[H:77])([H:78])[H:79])[H:80])[H:81]
Derived Operators
EVODEX.1-F228 - Elemental Balance
| O | -1 |
| C | -10 |
| N | -1 |
| H | -7 |
EVODEX.1-M290 - Mass Difference
-157.05281
EVODEX.1-E944 - Reaction Operator E
[#6:19]-[#6:20](=[#8:21])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H]>>[#6:19]-[#6:20](=[#8:21])-[#8]-[H]
EVODEX.1-C576 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:11]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:11]
EVODEX.1-N732 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:11](=[#8:12])-[#6@@:13]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:11](=[#8:12])-[#6@@:13]
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-R5776
[C:1]([C:2]1:[C:3]([H:45]):[C:4](=[O:5]):[O:6]:[C:7]2:[C:8]([H:46]):[C:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:47])[N:20]([H:48])[H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([N:21]([C:22](=[O:23])[C:24]([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]([C:31]([H:57])([H:58])[H:59])([C:32]([H:60])([H:61])[H:62])[H:63])([H:64])[H:65])([N:33]([C:34](=[O:35])[O:36][C:37]([C:38]([H:66])([H:67])[H:68])([C:39]([H:69])([H:70])[H:71])[C:40]([H:72])([H:73])[H:74])[H:75])[H:76])[H:77])([H:78])[H:79])[H:80])[H:81])[H:82]):[C:41]([H:83]):[C:42]([H:84]):[C:43]:1:2)([H:85])([H:86])[H:87].[H][O:44][H:88]>>[C:11](=[O:12])([C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:47])[N:20]([H:48])[H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([N:21]([C:22](=[O:23])[C:24]([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]([C:31]([H:57])([H:58])[H:59])([C:32]([H:60])([H:61])[H:62])[H:63])([H:64])[H:65])([N:33]([C:34](=[O:35])[O:36][C:37]([C:38]([H:66])([H:67])[H:68])([C:39]([H:69])([H:70])[H:71])[C:40]([H:72])([H:73])[H:74])[H:75])[H:76])[H:77])([H:78])[H:79])[H:80])[H:81])[O:44][H:88].[H][N:10]([C:9]1:[C:8]([H:46]):[C:7]2:[O:6]:[C:4](=[O:5]):[C:3]([H:45]):[C:2]([C:1]([H:85])([H:86])[H:87]):[C:43]:2:[C:42]([H:84]):[C:41]:1[H:83])[H:82]