SMIRKS
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:17]([C:16]1:[C:15]([H:68]):[C:14]([H:67]):[C:13]([N:12]([C:11]([C@:10]2([H:82])[N:9]([H:66])[C:5]3:[C:4](:[N:3]:[C:2]([N:1]([H:86])[H:87]):[N:8]([H:65]):[C:6]:3=[O:7])[N:32]([H:85])[C:31]2([H:83])[H:84])([H:80])[H:81])[H:79]):[C:30]([H:78]):[C:29]:1[H:77])=[O:18].[H][O:62][P:61](=[O:60])([O:63][H:104])[O:64][H:105]>>[H]O[C:17]([C:16]1:[C:15]([H:68]):[C:14]([H:67]):[C:13]([N:12]([C:11]([C@:10]2([H:82])[N:9]([H:66])[C:5]3:[C:4](:[N:3]:[C:2]([N:1]([H:86])[H:87]):[N:8]([H:65]):[C:6]:3=[O:7])[N:32]([H:85])[C:31]2([H:83])[H:84])([H:80])[H:81])[H:79]):[C:30]([H:78]):[C:29]:1[H:77])=[O:18].[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:62][P:61](=[O:60])([O:63][H:104])[O:64][H:105]
Derived Operators
EVODEX.1-F553 - Elemental Balance
| P | 2 |
| O | 6 |
| C | 5 |
| N | 4 |
| H | 6 |
EVODEX.1-M523 - Mass Difference
279.97638
EVODEX.1-E1374 - Reaction Operator E
[#6:47](-[#6@@:45])(=[#8:48])-[#7](-[#6@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#15:87]-[#8:88]-[H]>>[#6:47](-[#6@@:45])(=[#8:48])-[#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])-[#8:88]-[#15:87])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]
EVODEX.1-C801 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:14].[H]-[#8:72]>>[H]-[#8]-[#6:14].[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])-[#8:72]
EVODEX.1-N1012 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:14](-[#6:13])=[#8:15].[H]-[#8:72]-[#15:71]>>[H]-[#8]-[#6:14](-[#6:13])=[#8:15].[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])-[#8:72]-[#15:71]
EVODEX.1-Em802 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:14](-[#6:13])=[#8:15].[H]-[#8:72]-[#15:71]>>[H]-[#8]-[#6:14](-[#6:13])=[#8:15].[#8]-[#15](=[#8])(-[#8])-[#8:72]-[#15:71]
EVODEX.1-Nm718 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:14](-[#6:13])=[#8:15].[H]-[#8:72]-[#15:71]>>[H]-[#8]-[#6:14](-[#6:13])=[#8:15].[#8]-[#15](=[#8])(-[#8])-[#8:72]-[#15:71]
Source Full Reactions
EVODEX.1-R7600
[N:1]([C:2]1:[N:3]:[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:65])[N:9]([H:66])[C@:10]([C:11]([N:12]([C:13]1:[C:14]([H:67]):[C:15]([H:68]):[C:16]([C:17](=[O:18])[N:19]([C@@:20]([C:21]([C:22]([C:23](=[O:24])[O:25][H:69])([H:70])[H:71])([H:72])[H:73])([C:26](=[O:27])[O:28][H:74])[H:75])[H:76]):[C:29]([H:77]):[C:30]:1[H:78])[H:79])([H:80])[H:81])([H:82])[C:31]([H:83])([H:84])[N:32]2[H:85])([H:86])[H:87].[N:33]([C:34]1:[N:35]:[C:36]([H:88]):[N:37]:[C:38]2:[C:39]:1:[N:40]:[C:41]([H:89]):[N:42]:2[C@:43]1([H:90])[O:44][C@@:45]([C:46]([O:47][P:48](=[O:49])([O:50][H:91])[O:51][P:52](=[O:53])([O:54][H:92])[O:55][H:93])([H:94])[H:95])([H:96])[C@:56]([O:57][H:97])([H:98])[C@:58]1([O:59][H:99])[H:100])([H:101])[H:102].[H][O:62][P:61](=[O:60])([O:63][H:104])[O:64][H:105]>>[H][N:19]([C@@:20]([C:21]([C:22]([C:23](=[O:24])[O:25][H:69])([H:70])[H:71])([H:72])[H:73])([C:26](=[O:27])[O:28][H:74])[H:75])[H:76].[N:1]([C:2]1:[N:3]:[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:65])[N:9]([H:66])[C@:10]([C:11]([N:12]([C:13]1:[C:14]([H:67]):[C:15]([H:68]):[C:16]([C:17](=[O:18])[O:54][H:92]):[C:29]([H:77]):[C:30]:1[H:78])[H:79])([H:80])[H:81])([H:82])[C:31]([H:83])([H:84])[N:32]2[H:85])([H:86])[H:87].[N:33]([C:34]1:[N:35]:[C:36]([H:88]):[N:37]:[C:38]2:[C:39]:1:[N:40]:[C:41]([H:89]):[N:42]:2[C@:43]1([H:90])[O:44][C@@:45]([C:46]([O:47][P:48](=[O:49])([O:50][H:91])[O:51][P:52](=[O:53])([O:55][H:93])[O:62][P:61](=[O:60])([O:63][H:104])[O:64][H:105])([H:94])[H:95])([H:96])[C@:56]([O:57][H:97])([H:98])[C@:58]1([O:59][H:99])[H:100])([H:101])[H:102]