SMIRKS
[H][N:1]([C:2]1:[C:3]([H:49]):[C:4]([Cl:5]):[C:6]([H:50]):[C:7]([C:8](=[O:9])[O:10][H:51]):[C:11]:1[Cl:12])[H:52].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):C([H]):C(=O):N([H]):C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[C@@:31]1([H:59])[O:32][C@@:33]([C:34]([O:35][H:60])([H:61])[H:62])([H:63])[C@:36]([O:37][H:64])([H:65])[C@@:38]([O:39][H:66])([H:67])[C@:40]1([O:41][H:68])[H:69]>>[N:1]([C:2]1:[C:3]([H:49]):[C:4]([Cl:5]):[C:6]([H:50]):[C:7]([C:8](=[O:9])[O:10][H:51]):[C:11]:1[Cl:12])([C@:31]1([H:59])[O:32][C@@:33]([C:34]([O:35][H:60])([H:61])[H:62])([H:63])[C@:36]([O:37][H:64])([H:65])[C@@:38]([O:39][H:66])([H:67])[C@:40]1([O:41][H:68])[H:69])[H:52]
Derived Operators
EVODEX.1-F328 - Elemental Balance
| P | -2 |
| O | -12 |
| C | -9 |
| N | -2 |
| H | -14 |
EVODEX.1-M18 - Mass Difference
-404.00222
EVODEX.1-E1111 - Reaction Operator E
[#6:12]-[#7:13](-[H:51])-[H].[#8]=[#6]1:[#6](-[H]):[#6](-[H]):[#7](-[#6@]2(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:33](-[H:81])(-[#8:34])-[#6@:42])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-2(-[#8]-[H])-[H]):[#6](=[#8]):[#7]:1-[H]>>[#6:12]-[#7:13](-[#6:33](-[H:81])(-[#8:34])-[#6@:42])-[H:51]
EVODEX.1-C386 - Reaction Operator C
[H]-[#7:1].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:31]>>[#7:1]-[#6@:31]
EVODEX.1-N462 - Reaction Operator N
[H]-[#7:1](-[#6:2])-[H:52].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:31](-[H:59])(-[#8:32])-[#6@:40]>>[#7:1](-[#6:2])(-[#6@:31](-[H:59])(-[#8:32])-[#6@:40])-[H:52]
EVODEX.1-Em500 - Reaction Operator Em
[H]-[#7:1]-[#6:2].[#15]-[#8]-[#6:31](-[#8:32])-[#6:40]>>[#7:1](-[#6:2])-[#6:31](-[#8:32])-[#6:40]
EVODEX.1-Nm451 - Reaction Operator Nm
[H]-[#7:1]-[#6:2].[#15]-[#8]-[#6:31](-[#8:32])-[#6:40]>>[#7:1](-[#6:2])-[#6:31](-[#8:32])-[#6:40]
Source Full Reactions
EVODEX.1-R3229
[H][N:1]([C:2]1:[C:3]([H:49]):[C:4]([Cl:5]):[C:6]([H:50]):[C:7]([C:8](=[O:9])[O:10][H:51]):[C:11]:1[Cl:12])[H:52].[O:13]=[C:14]1:[C:15]([H:54]):[C:16]([H:55]):[N:17]([C@:18]2([H:56])[O:19][C@@:20]([C:21]([O:22][P:23](=[O:24])([O:25][H:57])[O:26][P:27](=[O:28])([O:29][H:58])[O:30][C@@:31]3([H:59])[O:32][C@@:33]([C:34]([O:35][H:60])([H:61])[H:62])([H:63])[C@:36]([O:37][H:64])([H:65])[C@@:38]([O:39][H:66])([H:67])[C@:40]3([O:41][H:68])[H:69])([H:70])[H:71])([H:72])[C@:42]([O:43][H:73])([H:74])[C@:44]2([O:45][H:75])[H:76]):[C:46](=[O:47]):[N:48]:1[H:77]>>[N:1]([C:2]1:[C:3]([H:49]):[C:4]([Cl:5]):[C:6]([H:50]):[C:7]([C:8](=[O:9])[O:10][H:51]):[C:11]:1[Cl:12])([C@:31]1([H:59])[O:32][C@@:33]([C:34]([O:35][H:60])([H:61])[H:62])([H:63])[C@:36]([O:37][H:64])([H:65])[C@@:38]([O:39][H:66])([H:67])[C@:40]1([O:41][H:68])[H:69])[H:52].[H][O:30][P:27]([O:26][P:23]([O:22][C:21]([C@@:20]1([H:72])[O:19][C@:18]([N:17]2:[C:16]([H:55]):[C:15]([H:54]):[C:14](=[O:13]):[N:48]([H:77]):[C:46]:2=[O:47])([H:56])[C@@:44]([O:45][H:75])([H:76])[C@@:42]1([O:43][H:73])[H:74])([H:70])[H:71])(=[O:24])[O:25][H:57])(=[O:28])[O:29][H:58]