EVODEX.1-P7508 - Partial Reaction

SMIRKS

[H][N:50]([C@@:49]([C@:47]([C:46]([C:45]([H:126])([H:127])[H:128])([H:124])[H:125])([C:48]([H:116])([H:117])[H:118])[H:123])([C:51](=[O:52])[O:53][H:121])[H:122])[H:119].[H]OP(=O)(O[H])O[P:73]([O:72][P:69]([O:68][C:67]([C@@:66]1([H:138])[O:65][C@:64]([N:63]2:[C:59]3:[N:58]:[C:57]([H:129]):[N:56]:[C:55]([N:54]([H:143])[H:144]):[C:60]:3:[N:61]:[C:62]:2[H:130])([H:131])[C@@:83]([O:84][H:141])([H:142])[C@@:81]1([O:82][H:139])[H:140])([H:136])[H:137])(=[O:70])[O:71][H:132])(=[O:74])[O:75][H:133]>>[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])(N3:C([H]):C([H]):C(=O):N([H]):C:3=O)[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[C@@]([H])(C(=O)[N:50]([C@@:49]([C@:47]([C:46]([C:45]([H:126])([H:127])[H:128])([H:124])[H:125])([C:48]([H:116])([H:117])[H:118])[H:123])([C:51](=[O:52])[O:53][H:121])[H:122])[H:119])C([H])([H])[H])[C@]1([H])O[H].[H]O[P:73]([O:72][P:69]([O:68][C:67]([C@@:66]1([H:138])[O:65][C@:64]([N:63]2:[C:59]3:[N:58]:[C:57]([H:129]):[N:56]:[C:55]([N:54]([H:143])[H:144]):[C:60]:3:[N:61]:[C:62]:2[H:130])([H:131])[C@@:83]([O:84][H:141])([H:142])[C@@:81]1([O:82][H:139])[H:140])([H:136])[H:137])(=[O:70])[O:71][H:132])(=[O:74])[O:75][H:133]

Derived Operators

EVODEX.1-F575 - Elemental Balance

P	1
O	15
C	20
N	3
H	28

EVODEX.1-M543 - Mass Difference

581.12584

EVODEX.1-E1398 - Reaction Operator E

[#6:45]-[#6:46](-[#7:47](-[H:118])-[H])(-[#6:48])-[H:130].([#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:84]-[#6@@:83](-[#6@@:68])(-[H:145])-[#6@:85](-[#6@:66])(-[#8:86])-[H:147])>>[#6](-[#6](=[#8])-[#7](-[#6@@]1(-[H])-[#6@](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]2(-[H])-[#8]-[#6@](-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-2(-[#8]-[H])-[H])(-[H])-[H])(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#6@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#7:47](-[#6@@:46](-[#6:45])(-[#6:48])-[H:130])-[H:118])-[H])-[H])-[H])(-[H])(-[H])-[H].([#8]-[H].[#8:86]-[#6@:85](-[#6@:66])(-[H:147])-[#6@@:83](-[#6@@:68])(-[#8:84])-[H:145])

EVODEX.1-C943 - Reaction Operator C

[H]-[#7:50].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6@@]2(-[H])-[#8]-[#6@@](-[H])(-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])-[#6@](-[H])(-[#8]-[H])-[#6@]-2(-[H])-[#8]-[H])-[#6@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[#6@@](-[H])(-[#6](=[#8])-[#7:50])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8]

EVODEX.1-N1180 - Reaction Operator N

[H]-[#7:50](-[#6@@:49])-[H:119].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6@@]2(-[H])-[#8]-[#6@@](-[H])(-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])-[#6@](-[H])(-[#8]-[H])-[#6@]-2(-[H])-[#8]-[H])-[#6@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[#6@@](-[H])(-[#6](=[#8])-[#7:50](-[#6@@:49])-[H:119])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8]

EVODEX.1-Em4 - Reaction Operator Em

[H]-[#7:6]-[#6:7]>>[#6]-[#6](=[#8])-[#7:6]-[#6:7]

EVODEX.1-Cm5 - Reaction Operator Cm

[H]-[#7:6]>>[#6]-[#7:6]

EVODEX.1-Nm4 - Reaction Operator Nm

[H]-[#7:6]-[#6:7]>>[#6]-[#6](=[#8])-[#7:6]-[#6:7]

Source Full Reactions

EVODEX.1-R7902

[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:85])[C@:6]([O:7][P:8](=[O:9])([O:10][H:86])[O:11][P:12](=[O:13])([O:14][H:87])[O:15][C:16]([C@@:17]2([H:88])[O:18][C@:19]([N:20]3:[C:21]([H:89]):[C:22]([H:90]):[C:23](=[O:24]):[N:25]([H:91]):[C:26]:3=[O:27])([H:92])[C@@:28]([O:29][H:93])([H:94])[C@@:30]2([O:31][H:95])[H:96])([H:97])[H:98])([H:99])[O:32][C@@:33]([C:34]([O:35][H:100])([H:101])[H:102])([H:103])[C@:36]([O:37][H:104])([H:105])[C@@:38]1([O:39][C@:40]([C:41]([H:106])([H:107])[H:108])([C:42](=[O:43])[O:44][H:109])[H:110])[H:111])[H:112])([H:113])([H:114])[H:115].[H][N:50]([C@@:49]([C@:47]([C:46]([C:45]([H:126])([H:127])[H:128])([H:124])[H:125])([C:48]([H:116])([H:117])[H:118])[H:123])([C:51](=[O:52])[O:53][H:121])[H:122])[H:119].[N:54]([C:55]1:[N:56]:[C:57]([H:129]):[N:58]:[C:59]2:[C:60]:1:[N:61]:[C:62]([H:130]):[N:63]:2[C@:64]1([H:131])[O:65][C@@:66]([C:67]([O:68][P:69](=[O:70])([O:71][H:132])[O:72][P:73](=[O:74])([O:75][H:133])[O:76][P:77](=[O:78])([O:79][H:134])[O:80][H:135])([H:136])[H:137])([H:138])[C@:81]([O:82][H:139])([H:140])[C@:83]1([O:84][H:141])[H:142])([H:143])[H:144]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:85])[C@:6]([O:7][P:8](=[O:9])([O:10][H:86])[O:11][P:12](=[O:13])([O:14][H:87])[O:15][C:16]([C@@:17]2([H:88])[O:18][C@:19]([N:20]3:[C:21]([H:89]):[C:22]([H:90]):[C:23](=[O:24]):[N:25]([H:91]):[C:26]:3=[O:27])([H:92])[C@@:28]([O:29][H:93])([H:94])[C@@:30]2([O:31][H:95])[H:96])([H:97])[H:98])([H:99])[O:32][C@@:33]([C:34]([O:35][H:100])([H:101])[H:102])([H:103])[C@:36]([O:37][H:104])([H:105])[C@@:38]1([O:39][C@:40]([C:41]([H:106])([H:107])[H:108])([C:42](=[O:43])[N:50]([C@@:49]([C@:47]([C:46]([C:45]([H:126])([H:127])[H:128])([H:124])[H:125])([C:48]([H:116])([H:117])[H:118])[H:123])([C:51](=[O:52])[O:53][H:121])[H:122])[H:119])[H:110])[H:111])[H:112])([H:113])([H:114])[H:115].[O:44]([P:73]([O:72][P:69]([O:68][C:67]([C@@:66]1([H:138])[O:65][C@:64]([N:63]2:[C:59]3:[N:58]:[C:57]([H:129]):[N:56]:[C:55]([N:54]([H:143])[H:144]):[C:60]:3:[N:61]:[C:62]:2[H:130])([H:131])[C@@:83]([O:84][H:141])([H:142])[C@@:81]1([O:82][H:139])[H:140])([H:136])[H:137])(=[O:70])[O:71][H:132])(=[O:74])[O:75][H:133])[H:109].[H][O:76][P:77](=[O:78])([O:79][H:134])[O:80][H:135]