SMIRKS
[H][N:6]([C@@:5]([C:4]([C:2]([N:1]([H:67])[H:68])=[O:3])([H:65])[H:66])([C:7](=[O:8])[O:9][H:63])[H:64])[H:61].[N:21]([C:22]1:[N:23]:[C:24]([H:69]):[N:25]:[C:26]2:[C:27]:1:[N:28]:[C:29]([H:70]):[N:30]:2[C@:31]1([H:71])[O:32][C@@:33]([C:34]([O:35][P:36](=[O:37])([O:38][H:72])[O:39][P:40](=[O:41])([O:42][H:73])[O:43][P:44](=[O:45])([O:46][H:74])[O:47][H:75])([H:76])[H:77])([H:78])[C@:48]([O:49][H:79])([H:80])[C@:50]1([O:51][H:81])[H:82])([H:83])[H:84]>>[H]C1:N:C(C([H])([H])[C@@]([H])(C(=O)[N:6]([C@@:5]([C:4]([C:2]([N:1]([H:67])[H:68])=[O:3])([H:65])[H:66])([C:7](=[O:8])[O:9][H:63])[H:64])[H:61])N([H])[H]):C([H]):N:1[H].[H]O[P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:78])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:69]):[N:23]:[C:22]([N:21]([H:83])[H:84]):[C:27]:3:[N:28]:[C:29]:2[H:70])([H:71])[C@@:50]([O:51][H:81])([H:82])[C@@:48]1([O:49][H:79])[H:80])([H:76])[H:77])(=[O:37])[O:38][H:72])(=[O:41])[O:42][H:73].[H][O:43][P:44](=[O:45])([O:46][H:74])[O:47][H:75]
Derived Operators
EVODEX.1-F210 - Elemental Balance
| O | 2 |
| C | 6 |
| N | 3 |
| H | 9 |
EVODEX.1-M71 - Mass Difference
155.06957
EVODEX.1-E915 - Reaction Operator E
[#7:12](-[#6@@:13])(-[H:64])-[H].([#8:42]-[#15:43](=[#8:44])(-[#8:45])-[#8:46]-[#15:47].[#8:52]-[#6@@:51](-[#6@@:36])(-[H:86])-[#6@:53](-[#6@:34])(-[#8:54])-[H:88])>>[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6](-[H]):[#7]:1)(-[H])-[H])(-[#6](=[#8])-[#7:12](-[#6@@:13])-[H:64])-[H])(-[H])-[H].([#8](-[#15:43](-[#8:42])(=[#8:44])-[#8:45])-[H].[#8:54]-[#6@:53](-[#6@:34])(-[H:88])-[#6@@:51](-[#6@@:36])(-[#8:52])-[H:86]).[#8:46](-[#15:47])-[H]
EVODEX.1-C855 - Reaction Operator C
([#15:36]-[#8:39].[#6@:44]-[#6@:46]).[H]-[#7:1]>>[H]-[#6]1:[#7]:[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1])-[#7](-[H])-[H]):[#6](-[H]):[#7]:1-[H].([H]-[#8]-[#15:36].[#6@@:46]-[#6@@:44]).[H]-[#8:39]
EVODEX.1-N1066 - Reaction Operator N
([#8:35]-[#15:36](=[#8:37])(-[#8:38])-[#8:39]-[#15:40].[#8:45]-[#6@@:44](-[#6@@:29])(-[H:59])-[#6@:46](-[#6@:27])(-[#8:47])-[H:61]).[H]-[#7:1](-[#6:2])-[H:67]>>[H]-[#6]1:[#7]:[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1](-[#6:2])-[H:67])-[#7](-[H])-[H]):[#6](-[H]):[#7]:1-[H].([H]-[#8]-[#15:36](-[#8:35])(=[#8:37])-[#8:38].[#8:47]-[#6@:46](-[#6@:27])(-[H:61])-[#6@@:44](-[#6@@:29])(-[#8:45])-[H:59]).[H]-[#8:39]-[#15:40]
EVODEX.1-Em22 - Reaction Operator Em
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
EVODEX.1-Cm36 - Reaction Operator Cm
[H]-[#7:47].[#15:74]-[#8:77]>>[#6]-[#7:47].[#8]-[#15:74].[H]-[#8:77]
EVODEX.1-Nm22 - Reaction Operator Nm
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
Source Full Reactions
EVODEX.1-R7857
[N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:52]):[N:15]([H:53]):[C:16]([H:54]):[N:17]:1)([H:55])[H:56])([C:18](=[O:19])[O:20][H:57])[H:58])([H:59])[H:60].[H][N:6]([C@@:5]([C:4]([C:2]([N:1]([H:67])[H:68])=[O:3])([H:65])[H:66])([C:7](=[O:8])[O:9][H:63])[H:64])[H:61].[N:21]([C:22]1:[N:23]:[C:24]([H:69]):[N:25]:[C:26]2:[C:27]:1:[N:28]:[C:29]([H:70]):[N:30]:2[C@:31]1([H:71])[O:32][C@@:33]([C:34]([O:35][P:36](=[O:37])([O:38][H:72])[O:39][P:40](=[O:41])([O:42][H:73])[O:43][P:44](=[O:45])([O:46][H:74])[O:47][H:75])([H:76])[H:77])([H:78])[C@:48]([O:49][H:79])([H:80])[C@:50]1([O:51][H:81])[H:82])([H:83])[H:84]>>[N:1]([C:2](=[O:3])[C:4]([C@:5]([N:6]([C:18]([C@@:11]([N:10]([H:59])[H:60])([C:12]([C:13]1:[C:14]([H:52]):[N:15]([H:53]):[C:16]([H:54]):[N:17]:1)([H:55])[H:56])[H:58])=[O:19])[H:61])([C:7](=[O:8])[O:9][H:63])[H:64])([H:65])[H:66])([H:67])[H:68].[O:20]([P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:78])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:69]):[N:23]:[C:22]([N:21]([H:83])[H:84]):[C:27]:3:[N:28]:[C:29]:2[H:70])([H:71])[C@@:50]([O:51][H:81])([H:82])[C@@:48]1([O:49][H:79])[H:80])([H:76])[H:77])(=[O:37])[O:38][H:72])(=[O:41])[O:42][H:73])[H:57].[H][O:43][P:44](=[O:45])([O:46][H:74])[O:47][H:75]