SMIRKS
[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:44][P:45](=[O:46])([O:47][H:69])[O:48][H:70].[H]O[C:19]([C@:17]([C:16]([C:15]([C:14]([N:13]([C:11](=[N:10][H:93])[N:12]([H:80])[H:81])[H:92])([H:90])[H:91])([H:88])[H:89])([H:86])[H:87])([N:18]([H:82])[H:83])[H:85])=[O:20]>>[H]OC(=O)[C@@]([H])(N([H])[C:19]([C@:17]([C:16]([C:15]([C:14]([N:13]([C:11](=[N:10][H:93])[N:12]([H:80])[H:81])[H:92])([H:90])[H:91])([H:88])[H:89])([H:86])[H:87])([N:18]([H:82])[H:83])[H:85])=[O:20])C([H])([H])C([H])([H])SC([H])([H])[H].[H][O:44][P:45](=[O:46])([O:47][H:69])[O:48][H:70]
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-R7855
[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:61])([H:62])[H:63])([H:59])[H:60])([H:57])[H:58])([C:7](=[O:8])[O:9][H:55])[H:56])[H:53].[N:22]([C:23]1:[N:24]:[C:25]([H:64]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:65]):[N:31]:2[C@:32]1([H:66])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:67])[O:40][P:41](=[O:42])([O:43][H:68])[O:44][P:45](=[O:46])([O:47][H:69])[O:48][H:70])([H:71])[H:72])([H:73])[C@:49]([O:50][H:74])([H:75])[C@:51]1([O:52][H:76])[H:77])([H:78])[H:79].[N:10](=[C:11]([N:12]([H:80])[H:81])[N:13]([C:14]([C:15]([C:16]([C@:17]([N:18]([H:82])[H:83])([C:19](=[O:20])[O:21][H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:92])[H:93]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:19]([C@:17]([C:16]([C:15]([C:14]([N:13]([C:11](=[N:10][H:93])[N:12]([H:80])[H:81])[H:92])([H:90])[H:91])([H:88])[H:89])([H:86])[H:87])([N:18]([H:82])[H:83])[H:85])=[O:20])[H:53])([C:7](=[O:8])[O:9][H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])([H:62])[H:63].[O:21]([P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:73])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:64]):[N:24]:[C:23]([N:22]([H:78])[H:79]):[C:28]:3:[N:29]:[C:30]:2[H:65])([H:66])[C@@:51]([O:52][H:76])([H:77])[C@@:49]1([O:50][H:74])[H:75])([H:71])[H:72])(=[O:38])[O:39][H:67])(=[O:42])[O:43][H:68])[H:84].[H][O:44][P:45](=[O:46])([O:47][H:69])[O:48][H:70]