SMIRKS
[C:1]([N:2]([C@@:3]([C:4]([C:5]([C:6](=[O:7])[O:8][H:50])([H:51])[H:52])([H:53])[H:54])([C:9](=[O:10])[O:11][H:55])[H:56])[H:57])([H:58])([H:59])[H:60]>>[H]OC(=O)[C@@]([H])(N([H])[C:9]([C@@:3]([N:2]([C:1]([H:58])([H:59])[H:60])[H:57])([C:4]([C:5]([C:6](=[O:7])[O:8][H:50])([H:51])[H:52])([H:53])[H:54])[H:56])=[O:10])C([H])([H])S[H].[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:11][H:55]
Derived Operators
EVODEX.1-F563 - Elemental Balance
| P | 2 |
| O | 11 |
| C | 13 |
| S | 1 |
| N | 6 |
| H | 20 |
EVODEX.1-M531 - Mass Difference
530.0387999999999
EVODEX.1-E1386 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:107]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[#16]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:44](-[#15](-[#8]-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7]:[#6](-[#7](-[H])-[H]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H])(=[#8])-[#8]-[H])-[H:107]
EVODEX.1-C939 - Reaction Operator C
[#6:16]-[#8:18]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:16])-[#6](-[H])(-[H])-[#16]-[H].[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])-[#8:18]
EVODEX.1-N1174 - Reaction Operator N
[#6:16](-[#6@@:9])(=[#8:17])-[#8:18]-[H:78]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:16](-[#6@@:9])=[#8:17])-[#6](-[H])(-[H])-[#16]-[H].[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])-[#8:18]-[H:78]
EVODEX.1-Em21 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
EVODEX.1-Nm21 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
Source Full Reactions
EVODEX.1-R7678
[C:1]([N:2]([C@@:3]([C:4]([C:5]([C:6](=[O:7])[O:8][H:50])([H:51])[H:52])([H:53])[H:54])([C:9](=[O:10])[O:11][H:55])[H:56])[H:57])([H:58])([H:59])[H:60].[H][N:12]([C@@:13]([C:14]([S:15][H:61])([H:62])[H:63])([C:16](=[O:17])[O:18][H:64])[H:65])[H:66].[N:19]([C:20]1:[N:21]:[C:22]([H:68]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:69]):[N:28]:2[C@:29]1([H:70])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:71])[O:37][P:38](=[O:39])([O:40][H:72])[O:41][P:42](=[O:43])([O:44][H:73])[O:45][H:74])([H:75])[H:76])([H:77])[C@:46]([O:47][H:78])([H:79])[C@:48]1([O:49][H:80])[H:81])([H:82])[H:83]>>[C:1]([N:2]([C@@:3]([C:4]([C:5]([C:6](=[O:7])[O:8][H:50])([H:51])[H:52])([H:53])[H:54])([C:9](=[O:10])[N:12]([C@@:13]([C:14]([S:15][H:61])([H:62])[H:63])([C:16](=[O:17])[O:18][H:64])[H:65])[H:66])[H:56])[H:57])([H:58])([H:59])[H:60].[O:11]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:77])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:68]):[N:21]:[C:20]([N:19]([H:82])[H:83]):[C:25]:3:[N:26]:[C:27]:2[H:69])([H:70])[C@@:48]([O:49][H:80])([H:81])[C@@:46]1([O:47][H:78])[H:79])([H:75])[H:76])(=[O:35])[O:36][H:71])(=[O:39])[O:40][H:72])[H:55].[H][O:41][P:42](=[O:43])([O:44][H:73])[O:45][H:74]