SMIRKS
[H][N:3]([C@@:2]([C:1]([H:50])([H:51])[H:52])([C:4](=[O:5])[O:6][H:48])[H:49])[H:46].[H]OP(=O)(O[H])O[P:26]([O:25][P:22]([O:21][C:20]([C@@:19]1([H:62])[O:18][C@:17]([N:16]2:[C:12]3:[N:11]:[C:10]([H:53]):[N:9]:[C:8]([N:7]([H:67])[H:68]):[C:13]:3:[N:14]:[C:15]:2[H:54])([H:55])[C@@:36]([O:37][H:65])([H:66])[C@@:34]1([O:35][H:63])[H:64])([H:60])[H:61])(=[O:23])[O:24][H:56])(=[O:27])[O:28][H:57].[O:38]=[C:39]([O:40][H:69])[C@:41]1([H:70])[C:42]([H:71])([H:72])[C:43]([H:73])([H:74])[C:44]([H:75])([H:76])[N:45]1[H:77]>>[C:1]([C@:2]([N:3]([C:39](=[O:38])[C@:41]1([H:70])[C:42]([H:71])([H:72])[C:43]([H:73])([H:74])[C:44]([H:75])([H:76])[N:45]1[H:77])[H:46])([C:4](=[O:5])[O:6][H:48])[H:49])([H:50])([H:51])[H:52].[N:7]([C:8]1:[N:9]:[C:10]([H:53]):[N:11]:[C:12]2:[C:13]:1:[N:14]:[C:15]([H:54]):[N:16]:2[C@:17]1([H:55])[O:18][C@@:19]([C:20]([O:21][P:22](=[O:23])([O:24][H:56])[O:25][P:26](=[O:27])([O:28][H:57])[O:40][H:69])([H:60])[H:61])([H:62])[C@:34]([O:35][H:63])([H:64])[C@:36]1([O:37][H:65])[H:66])([H:67])[H:68]
Derived Operators
EVODEX.1-F175 - Elemental Balance
| P | -1 |
| O | -4 |
| H | -3 |
EVODEX.1-M10 - Mass Difference
-97.97689
EVODEX.1-E848 - Reaction Operator E
[#7:5](-[#6@:4])(-[H:51])-[H].[#8:27]-[#15:28](=[#8:29])(-[#8:30])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:40]=[#6:41](-[#8:42]-[H:75])-[#6@:43]>>[#7:5](-[#6@:4])(-[#6:41](=[#8:40])-[#6@:43])-[H:51].[#8:27]-[#15:28](=[#8:29])(-[#8:30])-[#8:42]-[H:75]
EVODEX.1-C1032 - Reaction Operator C
[H]-[#7:6]-[#6@@:5].([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:29].[#6@@:39]-[#6@@:37]).[#6:42]-[#8:43]>>[#7:6](-[#6@:5])-[#6:42].([#15:29]-[#8:43].[#6@:37]-[#6@:39])
EVODEX.1-N1286 - Reaction Operator N
[H]-[#7:6](-[#6@@:5](-[#6@:3])(-[#6:7])-[H:55])-[H:52].([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:29](-[#8:28])(=[#8:30])-[#8:31].[#8:40]-[#6@:39](-[#6@:20])(-[H:75])-[#6@@:37](-[#6@@:22])(-[#8:38])-[H:73]).[#8:41]=[#6:42](-[#8:43]-[H:78])-[#6@:44]>>[#7:6](-[#6@@:5](-[#6@:3])(-[#6:7])-[H:55])(-[#6:42](=[#8:41])-[#6@:44])-[H:52].([#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:43]-[H:78].[#8:38]-[#6@@:37](-[#6@@:22])(-[H:73])-[#6@:39](-[#6@:20])(-[#8:40])-[H:75])
EVODEX.1-Em34 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Cm50 - Reaction Operator Cm
[#6:42]-[#8:44].[H]-[#7:47].[#8]-[#15:72]>>[#6:42]-[#7:47].[#8:44]-[#15:72]
EVODEX.1-Nm35 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7789
[H][N:3]([C@@:2]([C:1]([H:50])([H:51])[H:52])([C:4](=[O:5])[O:6][H:48])[H:49])[H:46].[N:7]([C:8]1:[N:9]:[C:10]([H:53]):[N:11]:[C:12]2:[C:13]:1:[N:14]:[C:15]([H:54]):[N:16]:2[C@:17]1([H:55])[O:18][C@@:19]([C:20]([O:21][P:22](=[O:23])([O:24][H:56])[O:25][P:26](=[O:27])([O:28][H:57])[O:29][P:30](=[O:31])([O:32][H:58])[O:33][H:59])([H:60])[H:61])([H:62])[C@:34]([O:35][H:63])([H:64])[C@:36]1([O:37][H:65])[H:66])([H:67])[H:68].[O:38]=[C:39]([O:40][H:69])[C@:41]1([H:70])[C:42]([H:71])([H:72])[C:43]([H:73])([H:74])[C:44]([H:75])([H:76])[N:45]1[H:77]>>[C:1]([C@:2]([N:3]([C:39](=[O:38])[C@:41]1([H:70])[C:42]([H:71])([H:72])[C:43]([H:73])([H:74])[C:44]([H:75])([H:76])[N:45]1[H:77])[H:46])([C:4](=[O:5])[O:6][H:48])[H:49])([H:50])([H:51])[H:52].[N:7]([C:8]1:[N:9]:[C:10]([H:53]):[N:11]:[C:12]2:[C:13]:1:[N:14]:[C:15]([H:54]):[N:16]:2[C@:17]1([H:55])[O:18][C@@:19]([C:20]([O:21][P:22](=[O:23])([O:24][H:56])[O:25][P:26](=[O:27])([O:28][H:57])[O:40][H:69])([H:60])[H:61])([H:62])[C@:34]([O:35][H:63])([H:64])[C@:36]1([O:37][H:65])[H:66])([H:67])[H:68].[H][O:29][P:30](=[O:31])([O:32][H:58])[O:33][H:59]