SMIRKS
O=[C:23]1[C:22]([H:55])([H:56])[C:21]([H:53])([H:54])[C@:20]([O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]2([H:63])[C@:7]([O:8][H:48])([H:49])[C:6]([H:46])([H:47])[C@@:5]([N:4]3:[C:3]([H:44]):[C:2]([C:1]([H:65])([H:66])[H:67]):[C:32](=[O:33]):[N:31]([H:64]):[C:29]:3=[O:30])([H:45])[O:28]2)([H:61])[H:62])(=[O:13])[O:14][H:50])(=[O:17])[O:18][H:51])([H:52])[O:27][C@@:25]1([C:26]([H:57])([H:58])[H:59])[H:60].[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])[N:34]([H:75])[H:76]>>[H][C@:23]1([N:34]([H:75])[H:76])[C:22]([H:55])([H:56])[C:21]([H:53])([H:54])[C@:20]([O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]2([H:63])[C@:7]([O:8][H:48])([H:49])[C:6]([H:46])([H:47])[C@@:5]([N:4]3:[C:3]([H:44]):[C:2]([C:1]([H:65])([H:66])[H:67]):[C:32](=[O:33]):[N:31]([H:64]):[C:29]:3=[O:30])([H:45])[O:28]2)([H:61])[H:62])(=[O:13])[O:14][H:50])(=[O:17])[O:18][H:51])([H:52])[O:27][C@@:25]1([C:26]([H:57])([H:58])[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-R3523
[C:1]([C:2]1:[C:3]([H:44]):[N:4]([C@@:5]2([H:45])[C:6]([H:46])([H:47])[C@@:7]([O:8][H:48])([H:49])[C@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:50])[O:15][P:16](=[O:17])([O:18][H:51])[O:19][C@:20]3([H:52])[C:21]([H:53])([H:54])[C:22]([H:55])([H:56])[C:23](=[O:24])[C@:25]([C:26]([H:57])([H:58])[H:59])([H:60])[O:27]3)([H:61])[H:62])([H:63])[O:28]2):[C:29](=[O:30]):[N:31]([H:64]):[C:32]:1=[O:33])([H:65])([H:66])[H:67].[H][C@:35]([N:34]([H:75])[H:76])([C:36]([C:37]([C:38](=[O:39])[O:40][H:68])([H:69])[H:70])([H:71])[H:72])[C:41](=[O:42])[O:43][H:73]>>[H][C@:23]1([N:34]([H:75])[H:76])[C:22]([H:55])([H:56])[C:21]([H:53])([H:54])[C@:20]([O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]2([H:63])[C@:7]([O:8][H:48])([H:49])[C:6]([H:46])([H:47])[C@@:5]([N:4]3:[C:3]([H:44]):[C:2]([C:1]([H:65])([H:66])[H:67]):[C:32](=[O:33]):[N:31]([H:64]):[C:29]:3=[O:30])([H:45])[O:28]2)([H:61])[H:62])(=[O:13])[O:14][H:50])(=[O:17])[O:18][H:51])([H:52])[O:27][C@@:25]1([C:26]([H:57])([H:58])[H:59])[H:60].[O:24]=[C:35]([C:36]([C:37]([C:38](=[O:39])[O:40][H:68])([H:69])[H:70])([H:71])[H:72])[C:41](=[O:42])[O:43][H:73]