SMIRKS
[H]O[P:16]([O:15][P:12]([O:11][C:10]([C@:9]1([H:52])[C@:7]([O:8][H:45])([H:46])[C:6]([H:43])([H:44])[C@@:5]([N:4]2:[C:3]([H:41]):[C:2]([C:1]([H:54])([H:55])[H:56]):[C:24](=[O:25]):[N:23]([H:53]):[C:21]:2=[O:22])([H:42])[O:20]1)([H:50])[H:51])(=[O:13])[O:14][H:47])(=[O:17])[O:19][H:49].[H][O:38][P:37](=[O:36])([O:39][H:68])[O:40][H:69]>>[C:1]([C:2]1:[C:3]([H:41]):[N:4]([C@@:5]2([H:42])[C:6]([H:43])([H:44])[C@@:7]([O:8][H:45])([H:46])[C@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:47])[O:15][P:16](=[O:17])([O:19][H:49])[O:38][P:37](=[O:36])([O:39][H:68])[O:40][H:69])([H:50])[H:51])([H:52])[O:20]2):[C:21](=[O:22]):[N:23]([H:53]):[C:24]:1=[O:25])([H:54])([H:55])[H:56]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E494 - Reaction Operator E
[#8:60]-[#15:61](=[#8:62])(-[#8]-[H])-[#8:64].[#15:70]-[#8:71]-[H]>>[#8:60]-[#15:61](=[#8:62])(-[#8:64])-[#8:71]-[#15:70]
EVODEX.1-C1144 - Reaction Operator C
([H]-[#8]-[#15:16].[#6@:7]).[H]-[#8:38]>>([#15:16]-[#8:38].[#6@@:7])
EVODEX.1-N1419 - Reaction Operator N
([H]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:19].[#8:8]-[#6@@:7](-[#6@:9])(-[H:46])-[#6:6]).[H]-[#8:38]-[#15:37]>>([#6:6]-[#6@@:7](-[#8:8])(-[H:46])-[#6@:9].[#8:15]-[#15:16](=[#8:17])(-[#8:19])-[#8:38]-[#15:37])
EVODEX.1-Em489 - Reaction Operator Em
[H]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:19].[H]-[#8:38]-[#15:37]>>[#8:15]-[#15:16](=[#8:17])(-[#8:19])-[#8:38]-[#15:37]
EVODEX.1-Nm440 - Reaction Operator Nm
[H]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:19].[H]-[#8:38]-[#15:37]>>[#8:15]-[#15:16](=[#8:17])(-[#8:19])-[#8:38]-[#15:37]
Source Full Reactions
EVODEX.1-R7538
[C:1]([C:2]1:[C:3]([H:41]):[N:4]([C@@:5]2([H:42])[C:6]([H:43])([H:44])[C@@:7]([O:8][H:45])([H:46])[C@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:47])[O:15][P:16](=[O:17])([O:18][H:48])[O:19][H:49])([H:50])[H:51])([H:52])[O:20]2):[C:21](=[O:22]):[N:23]([H:53]):[C:24]:1=[O:25])([H:54])([H:55])[H:56].[N:26]([C:27](=[O:28])[C:29]([C:30]([C@:31]([N:32]([H:57])[H:58])([C:33](=[O:34])[O:35][H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66].[H][O:38][P:37](=[O:36])([O:39][H:68])[O:40][H:69]>>[C:1]([C:2]1:[C:3]([H:41]):[N:4]([C@@:5]2([H:42])[C:6]([H:43])([H:44])[C@@:7]([O:8][H:45])([H:46])[C@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:47])[O:15][P:16](=[O:17])([O:19][H:49])[O:38][P:37](=[O:36])([O:39][H:68])[O:40][H:69])([H:50])[H:51])([H:52])[O:20]2):[C:21](=[O:22]):[N:23]([H:53]):[C:24]:1=[O:25])([H:54])([H:55])[H:56].[H][N:26]([H:65])[H:66].[O:18]([C:27](=[O:28])[C:29]([C:30]([C@:31]([N:32]([H:57])[H:58])([C:33](=[O:34])[O:35][H:59])[H:60])([H:61])[H:62])([H:63])[H:64])[H:48]