SMIRKS
[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]N([H])[C@@:23]1([H])[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(C([H])([H])C([H])([H])C(=O)O[H])=[O:24]
Derived Operators
EVODEX.1-F179 - Elemental Balance
| O | 4 |
| C | 5 |
| N | 1 |
| H | 9 |
EVODEX.1-M35 - Mass Difference
147.05317
EVODEX.1-E868 - Reaction Operator E
[#6:6](-[#6@:5])(=[#8:7])-[#6@@:8]>>[#7](-[#6@@:6](-[#6@:5])(-[H])-[#6@@:8])(-[H])-[H].[#8:7]=[#6](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])-[#6](=[#8])-[#8]-[H]
EVODEX.1-C1284 - Reaction Operator C
([#6:23](=[#8:24])-[#6@:25].[#6@@:7])>>([H]-[#7](-[H])-[#6@@:23](-[H])-[#6@@:25].[#6@:7]).[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:24]
EVODEX.1-N1600 - Reaction Operator N
([#6:6]-[#6@@:7](-[#8:8])(-[H:49])-[#6@:9].[#6:22]-[#6:23](=[#8:24])-[#6@:25](-[#6:26])(-[H:60])-[#8:27])>>([H]-[#7](-[H])-[#6@@:23](-[H])(-[#6:22])-[#6@:25](-[#8:27])(-[#6:26])-[H:60].[#8:8]-[#6@@:7](-[#6@:9])(-[H:49])-[#6:6]).[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:24]
EVODEX.1-Em149 - Reaction Operator Em
[#6:30]-[#6:32](=[#8:33])-[#6:34]>>[H]-[#7](-[H])-[#6:32](-[H])(-[#6:30])-[#6:34].[#6](=[#8])-[#6](-[#6])=[#8:33]
EVODEX.1-Nm14 - Reaction Operator Nm
[#6:11]-[#6:13](=[#8:14])-[#6:15]>>[#6]-[#6](-[#6])=[#8:14].[H]-[#7](-[H])-[#6:13](-[H])(-[#6:11])-[#6:15]
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]