SMIRKS
[C:1]([C:2]([C:3]([N:4]([H:54])[H:55])([C:5]([C:6]([C:7]([C:8]([C:9](=[O:10])[O:11][H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])[H:65])([H:66])[H:67])([H:68])([H:69])[H:70]>>[H]OC(=O)[C@@]([H])(N([H])[C:9]([C:8]([C:7]([C:6]([C:5]([C:3]([C:2]([C:1]([H:68])([H:69])[H:70])([H:66])[H:67])([N:4]([H:54])[H:55])[H:65])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])([H:57])[H:58])=[O:10])C([H])([H])C1:C([H]):N:C([H]):N:1[H].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:11][H:56])O[C@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1
Derived Operators
EVODEX.1-F557 - Elemental Balance
| P | 2 |
| O | 11 |
| C | 16 |
| N | 8 |
| H | 22 |
EVODEX.1-M525 - Mass Difference
564.08856
EVODEX.1-E1380 - Reaction Operator E
[#6:8](-[#6@:6])(=[#8:9])-[#8:10]-[H:64]>>[#6:8](-[#6@:6])(=[#8:9])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6](-[H]):[#7]:1)(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:10](-[#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:64]
EVODEX.1-C796 - Reaction Operator C
[#6:8]-[#8:10]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:8])-[#6](-[H])(-[H])-[#6]1:[#7]:[#6](-[H]):[#7](-[H]):[#6]:1-[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])-[#8:10]
EVODEX.1-N1007 - Reaction Operator N
[#6:8](-[#6@:6])(=[#8:9])-[#8:10]-[H:64]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:8](-[#6@:6])=[#8:9])-[#6](-[H])(-[H])-[#6]1:[#7]:[#6](-[H]):[#7](-[H]):[#6]:1-[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])-[#8:10]-[H:64]
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-R7568
[C:1]([C:2]([C:3]([N:4]([H:54])[H:55])([C:5]([C:6]([C:7]([C:8]([C:9](=[O:10])[O:11][H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])[H:65])([H:66])[H:67])([H:68])([H:69])[H:70].[H][N:12]([C@@:13]([C:14]([C:15]1:[C:16]([H:71]):[N:17]:[C:18]([H:72]):[N:19]:1[H:73])([H:74])[H:75])([C:20](=[O:21])[O:22][H:76])[H:77])[H:78].[N:23]([C:24]1:[N:25]:[C:26]([H:80]):[N:27]:[C:28]2:[C:29]:1:[N:30]:[C:31]([H:81]):[N:32]:2[C@:33]1([H:82])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:83])[O:41][P:42](=[O:43])([O:44][H:84])[O:45][P:46](=[O:47])([O:48][H:85])[O:49][H:86])([H:87])[H:88])([H:89])[C@:50]([O:51][H:90])([H:91])[C@:52]1([O:53][H:92])[H:93])([H:94])[H:95]>>[C:1]([C:2]([C:3]([N:4]([H:54])[H:55])([C:5]([C:6]([C:7]([C:8]([C:9](=[O:10])[N:12]([C@@:13]([C:14]([C:15]1:[C:16]([H:71]):[N:17]:[C:18]([H:72]):[N:19]:1[H:73])([H:74])[H:75])([C:20](=[O:21])[O:22][H:76])[H:77])[H:78])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])[H:65])([H:66])[H:67])([H:68])([H:69])[H:70].[O:11]([P:42]([O:41][P:38]([O:37][C:36]([C@:35]1([H:89])[O:34][C@@:33]([N:32]2:[C:28]3:[N:27]:[C:26]([H:80]):[N:25]:[C:24]([N:23]([H:94])[H:95]):[C:29]:3:[N:30]:[C:31]:2[H:81])([H:82])[C@:52]([O:53][H:92])([H:93])[C@:50]1([O:51][H:90])[H:91])([H:87])[H:88])(=[O:39])[O:40][H:83])(=[O:43])[O:44][H:84])[H:56].[H][O:45][P:46](=[O:47])([O:48][H:85])[O:49][H:86]