SMIRKS
[H]O[C:22]([C@@:11]([N:10]([H:77])[H:78])([C:12]([C:13]1:[C:14]([H:67]):[N:15]([H:68]):[C:16]2:[C:17]([H:69]):[C:18]([H:70]):[C:19]([H:71]):[C:20]([H:72]):[C:21]:1:2)([H:73])[H:74])[H:76])=[O:23].[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:47][P:48](=[O:49])([O:50][H:84])[O:51][H:85]>>[H]OC(=O)[C@@]([H])(N([H])[C:22]([C@@:11]([N:10]([H:77])[H:78])([C:12]([C:13]1:[C:14]([H:67]):[N:15]([H:68]):[C:16]2:[C:17]([H:69]):[C:18]([H:70]):[C:19]([H:71]):[C:20]([H:72]):[C:21]:1:2)([H:73])[H:74])[H:76])=[O:23])C([H])([H])C([H])([H])SC([H])([H])[H].[H][O:47][P:48](=[O:49])([O:50][H:84])[O:51][H:85]
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-R7811
[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:64])([H:65])[H:66])([H:62])[H:63])([H:60])[H:61])([C:7](=[O:8])[O:9][H:58])[H:59])[H:56].[N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:67]):[N:15]([H:68]):[C:16]2:[C:17]([H:69]):[C:18]([H:70]):[C:19]([H:71]):[C:20]([H:72]):[C:21]:1:2)([H:73])[H:74])([C:22](=[O:23])[O:24][H:75])[H:76])([H:77])[H:78].[N:25]([C:26]1:[N:27]:[C:28]([H:79]):[N:29]:[C:30]2:[C:31]:1:[N:32]:[C:33]([H:80]):[N:34]:2[C@:35]1([H:81])[O:36][C@@:37]([C:38]([O:39][P:40](=[O:41])([O:42][H:82])[O:43][P:44](=[O:45])([O:46][H:83])[O:47][P:48](=[O:49])([O:50][H:84])[O:51][H:85])([H:86])[H:87])([H:88])[C@:52]([O:53][H:89])([H:90])[C@:54]1([O:55][H:91])[H:92])([H:93])[H:94]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:22]([C@@:11]([N:10]([H:77])[H:78])([C:12]([C:13]1:[C:14]([H:67]):[N:15]([H:68]):[C:16]2:[C:17]([H:69]):[C:18]([H:70]):[C:19]([H:71]):[C:20]([H:72]):[C:21]:1:2)([H:73])[H:74])[H:76])=[O:23])[H:56])([C:7](=[O:8])[O:9][H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])([H:65])[H:66].[O:24]([P:44]([O:43][P:40]([O:39][C:38]([C@@:37]1([H:88])[O:36][C@:35]([N:34]2:[C:30]3:[N:29]:[C:28]([H:79]):[N:27]:[C:26]([N:25]([H:93])[H:94]):[C:31]:3:[N:32]:[C:33]:2[H:80])([H:81])[C@@:54]([O:55][H:91])([H:92])[C@@:52]1([O:53][H:89])[H:90])([H:86])[H:87])(=[O:41])[O:42][H:82])(=[O:45])[O:46][H:83])[H:75].[H][O:47][P:48](=[O:49])([O:50][H:84])[O:51][H:85]