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]2([H:57])[C:31]([H:58])([H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[C:34]([H:64])([H:65])[C:35]2([H:66])[H:67])([H:68])[H:69])([N:36]([S:37]([C:38]([H:70])([H:71])[H:72])(=[O:39])=[O:40])[H:73])[H:74])[H:75])([H:76])[H:77])[H:78])[H:79]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H].[H][O:44][H:86]>>[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]1([H:57])[C:31]([H:58])([H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[C:34]([H:64])([H:65])[C:35]1([H:66])[H:67])([H:68])[H:69])([N:36]([S:37]([C:38]([H:70])([H:71])[H:72])(=[O:39])=[O:40])[H:73])[H:74])[H:75])([H:76])[H:77])[H:78])[H:79])[O:44][H:86]
Derived Operators
EVODEX.1-F378 - Elemental Balance
| O | -2 |
| C | -10 |
| N | -1 |
| H | -9 |
EVODEX.1-M379 - Mass Difference
-175.06337
EVODEX.1-E1171 - 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].[#8:35](-[H:75])-[H]>>[#6:19]-[#6:20](=[#8:21])-[#8:35]-[H:75]
EVODEX.1-C1127 - 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]-[#8:53]>>[#6:11]-[#8:53]
EVODEX.1-N1394 - 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]-[#8:53]-[H:100]>>[#6:11](=[#8:12])(-[#6@:13])-[#8:53]-[H:100]
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-R5803
[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]3([H:57])[C:31]([H:58])([H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[C:34]([H:64])([H:65])[C:35]3([H:66])[H:67])([H:68])[H:69])([N:36]([S:37]([C:38]([H:70])([H:71])[H:72])(=[O:39])=[O:40])[H:73])[H:74])[H:75])([H:76])[H:77])[H:78])[H:79])[H:80]):[C:41]([H:81]):[C:42]([H:82]):[C:43]:1:2)([H:83])([H:84])[H:85].[H][O:44][H:86]>>[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]1([H:57])[C:31]([H:58])([H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[C:34]([H:64])([H:65])[C:35]1([H:66])[H:67])([H:68])[H:69])([N:36]([S:37]([C:38]([H:70])([H:71])[H:72])(=[O:39])=[O:40])[H:73])[H:74])[H:75])([H:76])[H:77])[H:78])[H:79])[O:44][H:86].[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:83])([H:84])[H:85]):[C:43]:2:[C:42]([H:82]):[C:41]:1[H:81])[H:80]