SMIRKS
O=[C:24]1[C@:22]([C:23]([H:55])([H:56])[H:57])([H:58])[O:21][C@@:20]([O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]2([H:65])[C@:7]([O:8][H:50])([H:51])[C:6]([H:48])([H:49])[C@@:5]([N:4]3:[C:3]([H:46]):[C:2]([C:1]([H:67])([H:68])[H:69]):[C:34](=[O:35]):[N:33]([H:66]):[C:31]:3=[O:32])([H:47])[O:30]2)([H:63])[H:64])(=[O:13])[O:14][H:52])(=[O:17])[O:18][H:53])([H:54])[C@@:28]([O:29][H:61])([H:62])[C@:26]1([O:27][H:59])[H:60].[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])[N:36]([H:77])[H:78]>>[H][C@@:24]1([N:36]([H:77])[H:78])[C@:22]([C:23]([H:55])([H:56])[H:57])([H:58])[O:21][C@@:20]([O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]2([H:65])[C@:7]([O:8][H:50])([H:51])[C:6]([H:48])([H:49])[C@@:5]([N:4]3:[C:3]([H:46]):[C:2]([C:1]([H:67])([H:68])[H:69]):[C:34](=[O:35]):[N:33]([H:66]):[C:31]:3=[O:32])([H:47])[O:30]2)([H:63])[H:64])(=[O:13])[O:14][H:52])(=[O:17])[O:18][H:53])([H:54])[C@@:28]([O:29][H:61])([H:62])[C@:26]1([O:27][H:59])[H:60]
Derived Operators
EVODEX.1-F59 - Elemental Balance
| C | -5 |
| O | -5 |
| H | -6 |
EVODEX.1-M57 - Mass Difference
-146.02147999999997
EVODEX.1-E594 - Reaction Operator E
[#6:6](-[#6@:5])(=[#8])-[#6@@:8].[#7:41](-[#6@@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H:81])-[H:82]>>[#7:41](-[#6@@:6](-[#6@:5])(-[H])-[#6@@:8])(-[H:81])-[H:82]
EVODEX.1-C66 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7:1].[#8]=[#6:14]>>[H]-[#6@:14]-[#7:1]
EVODEX.1-N52 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7:1](-[H:30])-[H:31].[#8]=[#6:14](-[#6:12])-[#6:16]>>[H]-[#6@:14](-[#7:1](-[H:30])-[H:31])(-[#6:12])-[#6:16]
EVODEX.1-Em105 - Reaction Operator Em
[#8]=[#6:35](-[#6:33])-[#6:37].[#6]-[#6](-[H])(-[#6])-[#7:39]>>[H]-[#6:35](-[#7:39])(-[#6:33])-[#6:37]
EVODEX.1-Nm15 - Reaction Operator Nm
[#6]-[#6](-[H])(-[#6])-[#7:5].[#8]=[#6:15](-[#6:14])-[#6:17]>>[H]-[#6:15](-[#7:5])(-[#6:14])-[#6:17]
Source Full Reactions
EVODEX.1-R3656
[C:1]([C:2]1:[C:3]([H:46]):[N:4]([C@@:5]2([H:47])[C:6]([H:48])([H:49])[C@@:7]([O:8][H:50])([H:51])[C@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:52])[O:15][P:16](=[O:17])([O:18][H:53])[O:19][C@@:20]3([H:54])[O:21][C@@:22]([C:23]([H:55])([H:56])[H:57])([H:58])[C:24](=[O:25])[C@@:26]([O:27][H:59])([H:60])[C@:28]3([O:29][H:61])[H:62])([H:63])[H:64])([H:65])[O:30]2):[C:31](=[O:32]):[N:33]([H:66]):[C:34]:1=[O:35])([H:67])([H:68])[H:69].[H][C@:37]([N:36]([H:77])[H:78])([C:38]([C:39]([C:40](=[O:41])[O:42][H:70])([H:71])[H:72])([H:73])[H:74])[C:43](=[O:44])[O:45][H:75]>>[H][C@@:24]1([N:36]([H:77])[H:78])[C@:22]([C:23]([H:55])([H:56])[H:57])([H:58])[O:21][C@@:20]([O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]2([H:65])[C@:7]([O:8][H:50])([H:51])[C:6]([H:48])([H:49])[C@@:5]([N:4]3:[C:3]([H:46]):[C:2]([C:1]([H:67])([H:68])[H:69]):[C:34](=[O:35]):[N:33]([H:66]):[C:31]:3=[O:32])([H:47])[O:30]2)([H:63])[H:64])(=[O:13])[O:14][H:52])(=[O:17])[O:18][H:53])([H:54])[C@@:28]([O:29][H:61])([H:62])[C@:26]1([O:27][H:59])[H:60].[O:25]=[C:37]([C:38]([C:39]([C:40](=[O:41])[O:42][H:70])([H:71])[H:72])([H:73])[H:74])[C:43](=[O:44])[O:45][H:75]