SMIRKS
[H]OP(=O)(O[H])O[P:19]([O:18][P:15]([O:14][C:13]([C@@:12]1([H:42])[O:11][C@:10]([N:9]2:[C:8]([H:34]):[N:7]:[C:6]3:[C:4](=[S:5]):[N:3]:[C:2]([N:1]([H:48])[H:49]):[N:32]([H:47]):[C:31]:3:2)([H:35])[C@@:29]([O:30][H:45])([H:46])[C@@:27]1([O:28][H:43])[H:44])([H:40])[H:41])(=[O:16])[O:17][H:36])(=[O:20])[O:21][H:37].[H][O:33][H:50]>>[N:1]([C:2]1:[N:3]:[C:4](=[S:5]):[C:6]2:[N:7]:[C:8]([H:34]):[N:9]([C@:10]3([H:35])[O:11][C@@:12]([C:13]([O:14][P:15](=[O:16])([O:17][H:36])[O:18][P:19](=[O:20])([O:21][H:37])[O:33][H:50])([H:40])[H:41])([H:42])[C@:27]([O:28][H:43])([H:44])[C@:29]3([O:30][H:45])[H:46]):[C:31]:2:[N:32]:1[H:47])([H:48])[H:49]
Derived Operators
EVODEX.1-F175 - Elemental Balance
| P | -1 |
| O | -4 |
| H | -3 |
EVODEX.1-M10 - Mass Difference
-97.97689
EVODEX.1-E853 - Reaction Operator E
[#8:33]-[#15:34](=[#8:35])(-[#8:36])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:42](-[H:66])-[H]>>[#8:33]-[#15:34](=[#8:35])(-[#8:36])-[#8:42]-[H:66]
EVODEX.1-C1002 - Reaction Operator C
([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:19].[#6@@:29]-[#6@@:27]).[H]-[#8:33]>>([#15:19]-[#8:33].[#6@:27]-[#6@:29])
EVODEX.1-N1372 - Reaction Operator N
([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:19](-[#8:18])(=[#8:20])-[#8:21].[#8:30]-[#6@:29](-[#6@:10])(-[H:46])-[#6@@:27](-[#6@@:12])(-[#8:28])-[H:44]).[H]-[#8:33]-[H:50]>>([#8:18]-[#15:19](=[#8:20])(-[#8:21])-[#8:33]-[H:50].[#8:28]-[#6@@:27](-[#6@@:12])(-[H:44])-[#6@:29](-[#6@:10])(-[#8:30])-[H:46])
EVODEX.1-Em62 - Reaction Operator Em
[#15]-[#8]-[#15:19](-[#8:18])(=[#8:20])-[#8:21].[H]-[#8:33]>>[#8:18]-[#15:19](=[#8:20])(-[#8:21])-[#8:33]
EVODEX.1-Nm74 - Reaction Operator Nm
[#15]-[#8]-[#15:19](-[#8:18])(=[#8:20])-[#8:21].[H]-[#8:33]>>[#8:18]-[#15:19](=[#8:20])(-[#8:21])-[#8:33]
Source Full Reactions
EVODEX.1-R6660
[N:1]([C:2]1:[N:3]:[C:4](=[S:5]):[C:6]2:[N:7]:[C:8]([H:34]):[N:9]([C@:10]3([H:35])[O:11][C@@:12]([C:13]([O:14][P:15](=[O:16])([O:17][H:36])[O:18][P:19](=[O:20])([O:21][H:37])[O:22][P:23](=[O:24])([O:25][H:38])[O:26][H:39])([H:40])[H:41])([H:42])[C@:27]([O:28][H:43])([H:44])[C@:29]3([O:30][H:45])[H:46]):[C:31]:2:[N:32]:1[H:47])([H:48])[H:49].[H][O:33][H:50]>>[N:1]([C:2]1:[N:3]:[C:4](=[S:5]):[C:6]2:[N:7]:[C:8]([H:34]):[N:9]([C@:10]3([H:35])[O:11][C@@:12]([C:13]([O:14][P:15](=[O:16])([O:17][H:36])[O:18][P:19](=[O:20])([O:21][H:37])[O:33][H:50])([H:40])[H:41])([H:42])[C@:27]([O:28][H:43])([H:44])[C@:29]3([O:30][H:45])[H:46]):[C:31]:2:[N:32]:1[H:47])([H:48])[H:49].[H][O:22][P:23](=[O:24])([O:25][H:38])[O:26][H:39]