SMIRKS
[H]O[C:18]([C@@:11]([N:10]([H:70])[H:71])([C:12]([C:13]1:[C:14]([H:63]):[N:15]([H:64]):[C:16]([H:65]):[N:17]:1)([H:66])[H:67])[H:69])=[O:19].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:43][P:44](=[O:45])([O:46][H:77])[O:47][H:78]>>[H]OC(=O)[C@@]([H])(N([H])[C:18]([C@@:11]([N:10]([H:70])[H:71])([C:12]([C:13]1:[C:14]([H:63]):[N:15]([H:64]):[C:16]([H:65]):[N:17]:1)([H:66])[H:67])[H:69])=[O:19])C([H])([H])C([H])([H])SC([H])([H])[H].[H][O:43][P:44](=[O:45])([O:46][H:77])[O:47][H:78]
Derived Operators
EVODEX.1-F571 - Elemental Balance
| P | -2 |
| O | -8 |
| C | -5 |
| S | 1 |
| N | -4 |
| H | -4 |
EVODEX.1-M539 - Mass Difference
-277.97841999999997
EVODEX.1-E1394 - Reaction Operator E
[#6:17](-[#6@:15])(=[#8:18])-[#8]-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:42]-[#15:43])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6](-[#16]-[#6](-[#6](-[#6@](-[#7](-[#6:17](-[#6@:15])=[#8:18])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H].[#8:42](-[#15:43])-[H]
EVODEX.1-C825 - Reaction Operator C
[H]-[#8]-[#6:18].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:43]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:18])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].[H]-[#8:43]
EVODEX.1-N1036 - Reaction Operator N
[H]-[#8]-[#6:18](-[#6@@:11])=[#8:19].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:43]-[#15:44]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:18](-[#6@@:11])=[#8:19])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].[H]-[#8:43]-[#15:44]
EVODEX.1-Em23 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[H]-[#8:75]-[#15:76]
EVODEX.1-Nm23 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[H]-[#8:75]-[#15:76]
Source Full Reactions
EVODEX.1-R7860
[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:60])([H:61])[H:62])([H:58])[H:59])([H:56])[H:57])([C:7](=[O:8])[O:9][H:54])[H:55])[H:52].[N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:63]):[N:15]([H:64]):[C:16]([H:65]):[N:17]:1)([H:66])[H:67])([C:18](=[O:19])[O:20][H:68])[H:69])([H:70])[H:71].[N:21]([C:22]1:[N:23]:[C:24]([H:72]):[N:25]:[C:26]2:[C:27]:1:[N:28]:[C:29]([H:73]):[N:30]:2[C@:31]1([H:74])[O:32][C@@:33]([C:34]([O:35][P:36](=[O:37])([O:38][H:75])[O:39][P:40](=[O:41])([O:42][H:76])[O:43][P:44](=[O:45])([O:46][H:77])[O:47][H:78])([H:79])[H:80])([H:81])[C@:48]([O:49][H:82])([H:83])[C@:50]1([O:51][H:84])[H:85])([H:86])[H:87]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:18]([C@@:11]([N:10]([H:70])[H:71])([C:12]([C:13]1:[C:14]([H:63]):[N:15]([H:64]):[C:16]([H:65]):[N:17]:1)([H:66])[H:67])[H:69])=[O:19])[H:52])([C:7](=[O:8])[O:9][H:54])[H:55])([H:56])[H:57])([H:58])[H:59])([H:60])([H:61])[H:62].[O:20]([P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:81])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:72]):[N:23]:[C:22]([N:21]([H:86])[H:87]):[C:27]:3:[N:28]:[C:29]:2[H:73])([H:74])[C@@:50]([O:51][H:84])([H:85])[C@@:48]1([O:49][H:82])[H:83])([H:79])[H:80])(=[O:37])[O:38][H:75])(=[O:41])[O:42][H:76])[H:68].[H][O:43][P:44](=[O:45])([O:46][H:77])[O:47][H:78]