EVODEX.1-P7522 - Partial Reaction

SMIRKS

[H][N:47]([C:46]([C:45]([H:131])([H:132])[H:133])([C:48](=[O:49])[N:50]1[C:51]([H:120])([H:121])[C:52]([H:122])([H:123])[C:53]([H:124])([H:125])[C:54]([H:126])([H:127])[C:55]1([H:128])[H:129])[H:130])[H:118].[H]OP(=O)(O[H])O[P:75]([O:74][P:71]([O:70][C:69]([C@@:68]1([H:143])[O:67][C@:66]([N:65]2:[C:61]3:[N:60]:[C:59]([H:134]):[N:58]:[C:57]([N:56]([H:148])[H:149]):[C:62]:3:[N:63]:[C:64]:2[H:135])([H:136])[C@@:85]([O:86][H:146])([H:147])[C@@:83]1([O:84][H:144])[H:145])([H:141])[H:142])(=[O:72])[O:73][H:137])(=[O:76])[O:77][H:138]>>[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:47]([C@@:46]([C:45]([H:131])([H:132])[H:133])([C:48](=[O:49])[N:50]2[C:51]([H:120])([H:121])[C:52]([H:122])([H:123])[C:53]([H:124])([H:125])[C:54]([H:126])([H:127])[C:55]2([H:128])[H:129])[H:130])[H:118])C([H])([H])[H])[C@]1([H])O[H].[H]O[P:75]([O:74][P:71]([O:70][C:69]([C@@:68]1([H:143])[O:67][C@:66]([N:65]2:[C:61]3:[N:60]:[C:59]([H:134]):[N:58]:[C:57]([N:56]([H:148])[H:149]):[C:62]:3:[N:63]:[C:64]:2[H:135])([H:136])[C@@:85]([O:86][H:146])([H:147])[C@@:83]1([O:84][H:144])[H:145])([H:141])[H:142])(=[O:72])[O:73][H:137])(=[O:76])[O:77][H:138]

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-C1495 - Reaction Operator C

[H]-[#7:47]-[#6:46].[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])-[#7:47]-[#6@@:46])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8]

EVODEX.1-N1912 - Reaction Operator N

[H]-[#7:47](-[#6:46](-[#6:45])(-[#6:48])-[H:130])-[H:118].[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])-[#7:47](-[#6@@:46](-[#6:45])(-[#6:48])-[H:130])-[H:118])-[#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-R7911

[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:87])[C@:6]([O:7][P:8](=[O:9])([O:10][H:88])[O:11][P:12](=[O:13])([O:14][H:89])[O:15][C:16]([C@@:17]2([H:90])[O:18][C@:19]([N:20]3:[C:21]([H:91]):[C:22]([H:92]):[C:23](=[O:24]):[N:25]([H:93]):[C:26]:3=[O:27])([H:94])[C@@:28]([O:29][H:95])([H:96])[C@@:30]2([O:31][H:97])[H:98])([H:99])[H:100])([H:101])[O:32][C@@:33]([C:34]([O:35][H:102])([H:103])[H:104])([H:105])[C@:36]([O:37][H:106])([H:107])[C@@:38]1([O:39][C@:40]([C:41]([H:108])([H:109])[H:110])([C:42](=[O:43])[O:44][H:111])[H:112])[H:113])[H:114])([H:115])([H:116])[H:117].[H][N:47]([C:46]([C:45]([H:131])([H:132])[H:133])([C:48](=[O:49])[N:50]1[C:51]([H:120])([H:121])[C:52]([H:122])([H:123])[C:53]([H:124])([H:125])[C:54]([H:126])([H:127])[C:55]1([H:128])[H:129])[H:130])[H:118].[N:56]([C:57]1:[N:58]:[C:59]([H:134]):[N:60]:[C:61]2:[C:62]:1:[N:63]:[C:64]([H:135]):[N:65]:2[C@:66]1([H:136])[O:67][C@@:68]([C:69]([O:70][P:71](=[O:72])([O:73][H:137])[O:74][P:75](=[O:76])([O:77][H:138])[O:78][P:79](=[O:80])([O:81][H:139])[O:82][H:140])([H:141])[H:142])([H:143])[C@:83]([O:84][H:144])([H:145])[C@:85]1([O:86][H:146])[H:147])([H:148])[H:149]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:87])[C@:6]([O:7][P:8](=[O:9])([O:10][H:88])[O:11][P:12](=[O:13])([O:14][H:89])[O:15][C:16]([C@@:17]2([H:90])[O:18][C@:19]([N:20]3:[C:21]([H:91]):[C:22]([H:92]):[C:23](=[O:24]):[N:25]([H:93]):[C:26]:3=[O:27])([H:94])[C@@:28]([O:29][H:95])([H:96])[C@@:30]2([O:31][H:97])[H:98])([H:99])[H:100])([H:101])[O:32][C@@:33]([C:34]([O:35][H:102])([H:103])[H:104])([H:105])[C@:36]([O:37][H:106])([H:107])[C@@:38]1([O:39][C@:40]([C:41]([H:108])([H:109])[H:110])([C:42](=[O:43])[N:47]([C@@:46]([C:45]([H:131])([H:132])[H:133])([C:48](=[O:49])[N:50]1[C:51]([H:120])([H:121])[C:52]([H:122])([H:123])[C:53]([H:124])([H:125])[C:54]([H:126])([H:127])[C:55]1([H:128])[H:129])[H:130])[H:118])[H:112])[H:113])[H:114])([H:115])([H:116])[H:117].[O:44]([P:75]([O:74][P:71]([O:70][C:69]([C@@:68]1([H:143])[O:67][C@:66]([N:65]2:[C:61]3:[N:60]:[C:59]([H:134]):[N:58]:[C:57]([N:56]([H:148])[H:149]):[C:62]:3:[N:63]:[C:64]:2[H:135])([H:136])[C@@:85]([O:86][H:146])([H:147])[C@@:83]1([O:84][H:144])[H:145])([H:141])[H:142])(=[O:72])[O:73][H:137])(=[O:76])[O:77][H:138])[H:111].[H][O:78][P:79](=[O:80])([O:81][H:139])[O:82][H:140]