EVODEX.1-P3570 - Partial Reaction

SMIRKS

[H]O[C@@]1([H])C([H])([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[P:54](=[O:55])([O:56][H:68])[O:57][H:69].[H][O:21][P:19]([O:18][P:15]([O:14][C:13]([C@@:12]1([H:83])[O:11][C@:10]([N:9]2:[C:8]([H:76]):[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:75]):[C:2](=[N:1][H:89]):[N:28]([H:88]):[C:27]:3:2)([H:77])[C@@:25]([O:26][H:86])([H:87])[C@@:23]1([O:24][H:84])[H:85])([H:81])[H:82])(=[O:16])[O:17][H:78])(=[O:20])[O:22][H:80]>>[N:1](=[C:2]1:[N:3]([H:75]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([H:76]):[N:9]([C@:10]3([H:77])[O:11][C@@:12]([C:13]([O:14][P:15](=[O:16])([O:17][H:78])[O:18][P:19](=[O:20])([O:21][P:54](=[O:55])([O:56][H:68])[O:57][H:69])[O:22][H:80])([H:81])[H:82])([H:83])[C@:23]([O:24][H:84])([H:85])[C@:25]3([O:26][H:86])[H:87]):[C:27]:2:[N:28]:1[H:88])[H:89]

Derived Operators

EVODEX.1-F387 - Elemental Balance

P	-2
O	-9
C	-10
N	-5
H	-15

EVODEX.1-M155 - Mass Difference

-411.03465

EVODEX.1-E1188 - Reaction Operator E

[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:50](=[#8:51])(-[#8:52])-[#8:53])(-[H])-[H])(-[H])-[#8]-1)(-[H])-[H].[#15:15]-[#8:17]-[H]>>[#15:15]-[#8:17]-[#15:50](=[#8:51])(-[#8:52])-[#8:53]

EVODEX.1-C876 - Reaction Operator C

EVODEX.1-N1231 - Reaction Operator N

[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[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]-[#15:50](=[#8:51])(-[#8:52])-[#8:53].([H]-[#8:17]-[#15:15].[#8:22]-[#6@:21](-[#6@:10])(-[H:82])-[#6@@:19](-[#6@@:12])(-[#8:20])-[H:80])>>([#15:15]-[#8:17]-[#15:50](=[#8:51])(-[#8:52])-[#8:53].[#8:20]-[#6@@:19](-[#6@@:12])(-[H:80])-[#6@:21](-[#6@:10])(-[#8:22])-[H:82])

EVODEX.1-Em31 - Reaction Operator Em

[H]-[#8:27]-[#15:25].[#15]-[#8]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]>>[#15:25]-[#8:27]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]

EVODEX.1-Cm9 - Reaction Operator Cm

[H]-[#8:27].[#8]-[#15:44]>>[#8:27]-[#15:44]

EVODEX.1-Nm32 - Reaction Operator Nm

[H]-[#8:27]-[#15:25].[#15]-[#8]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]>>[#15:25]-[#8:27]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]

Source Full Reactions

EVODEX.1-R4306

[N:29]([C:30]1:[N:31]:[C:32]([H:59]):[N:33]:[C:34]2:[C:35]:1:[N:36]:[C:37]([H:60]):[N:38]:2[C@@:39]1([H:61])[C:40]([H:62])([H:63])[C@@:41]([O:42][H:64])([H:65])[C@:43]([C:44]([O:45][P:46](=[O:47])([O:48][H:66])[O:49][P:50](=[O:51])([O:52][H:67])[O:53][P:54](=[O:55])([O:56][H:68])[O:57][H:69])([H:70])[H:71])([H:72])[O:58]1)([H:73])[H:74].[H][O:21][P:19]([O:18][P:15]([O:14][C:13]([C@@:12]1([H:83])[O:11][C@:10]([N:9]2:[C:8]([H:76]):[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:75]):[C:2](=[N:1][H:89]):[N:28]([H:88]):[C:27]:3:2)([H:77])[C@@:25]([O:26][H:86])([H:87])[C@@:23]1([O:24][H:84])[H:85])([H:81])[H:82])(=[O:16])[O:17][H:78])(=[O:20])[O:22][H:80]>>[H][O:53][P:50]([O:49][P:46]([O:45][C:44]([C@:43]1([H:72])[C@:41]([O:42][H:64])([H:65])[C:40]([H:62])([H:63])[C@@:39]([N:38]2:[C:34]3:[N:33]:[C:32]([H:59]):[N:31]:[C:30]([N:29]([H:73])[H:74]):[C:35]:3:[N:36]:[C:37]:2[H:60])([H:61])[O:58]1)([H:70])[H:71])(=[O:47])[O:48][H:66])(=[O:51])[O:52][H:67].[N:1](=[C:2]1:[N:3]([H:75]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([H:76]):[N:9]([C@:10]3([H:77])[O:11][C@@:12]([C:13]([O:14][P:15](=[O:16])([O:17][H:78])[O:18][P:19](=[O:20])([O:21][P:54](=[O:55])([O:56][H:68])[O:57][H:69])[O:22][H:80])([H:81])[H:82])([H:83])[C@:23]([O:24][H:84])([H:85])[C@:25]3([O:26][H:86])[H:87]):[C:27]:2:[N:28]:1[H:88])[H:89]