EVODEX.1-P7166 - Partial Reaction

SMIRKS

[H][N:47]([C@@:46]([C:45]([H:155])([H:156])[H:157])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([C:59]1:[C:60]([H:138]):[C:61]([H:139]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:140]):[C:67]:1[H:141])([H:142])[H:143])([C:68](=[O:69])[O:70][H:144])[H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([C:71](=[O:72])[O:73][H:151])[H:152])[H:153])[H:154])[H:136].[H]OP(=O)(O[H])O[P:93]([O:92][P:89]([O:88][C:87]([C@@:86]1([H:167])[O:85][C@:84]([N:83]2:[C:79]3:[N:78]:[C:77]([H:158]):[N:76]:[C:75]([N:74]([H:172])[H:173]):[C:80]:3:[N:81]:[C:82]:2[H:159])([H:160])[C@@:103]([O:104][H:170])([H:171])[C@@:101]1([O:102][H:168])[H:169])([H:165])[H:166])(=[O:90])[O:91][H:161])(=[O:94])[O:95][H:162]>>[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:155])([H:156])[H:157])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([C:59]2:[C:60]([H:138]):[C:61]([H:139]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:140]):[C:67]:2[H:141])([H:142])[H:143])([C:68](=[O:69])[O:70][H:144])[H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([C:71](=[O:72])[O:73][H:151])[H:152])[H:153])[H:154])[H:136])C([H])([H])[H])[C@]1([H])O[H].[H]O[P:93]([O:92][P:89]([O:88][C:87]([C@@:86]1([H:167])[O:85][C@:84]([N:83]2:[C:79]3:[N:78]:[C:77]([H:158]):[N:76]:[C:75]([N:74]([H:172])[H:173]):[C:80]:3:[N:81]:[C:82]:2[H:159])([H:160])[C@@:103]([O:104][H:170])([H:171])[C@@:101]1([O:102][H:168])[H:169])([H:165])[H:166])(=[O:90])[O:91][H:161])(=[O:94])[O:95][H:162]

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-R7742

[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:105])[C@:6]([O:7][P:8](=[O:9])([O:10][H:106])[O:11][P:12](=[O:13])([O:14][H:107])[O:15][C:16]([C@@:17]2([H:108])[O:18][C@:19]([N:20]3:[C:21]([H:109]):[C:22]([H:110]):[C:23](=[O:24]):[N:25]([H:111]):[C:26]:3=[O:27])([H:112])[C@@:28]([O:29][H:113])([H:114])[C@@:30]2([O:31][H:115])[H:116])([H:117])[H:118])([H:119])[O:32][C@@:33]([C:34]([O:35][H:120])([H:121])[H:122])([H:123])[C@:36]([O:37][H:124])([H:125])[C@@:38]1([O:39][C@:40]([C:41]([H:126])([H:127])[H:128])([C:42](=[O:43])[O:44][H:129])[H:130])[H:131])[H:132])([H:133])([H:134])[H:135].[H][N:47]([C@@:46]([C:45]([H:155])([H:156])[H:157])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([C:59]1:[C:60]([H:138]):[C:61]([H:139]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:140]):[C:67]:1[H:141])([H:142])[H:143])([C:68](=[O:69])[O:70][H:144])[H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([C:71](=[O:72])[O:73][H:151])[H:152])[H:153])[H:154])[H:136].[N:74]([C:75]1:[N:76]:[C:77]([H:158]):[N:78]:[C:79]2:[C:80]:1:[N:81]:[C:82]([H:159]):[N:83]:2[C@:84]1([H:160])[O:85][C@@:86]([C:87]([O:88][P:89](=[O:90])([O:91][H:161])[O:92][P:93](=[O:94])([O:95][H:162])[O:96][P:97](=[O:98])([O:99][H:163])[O:100][H:164])([H:165])[H:166])([H:167])[C@:101]([O:102][H:168])([H:169])[C@:103]1([O:104][H:170])[H:171])([H:172])[H:173]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:105])[C@:6]([O:7][P:8](=[O:9])([O:10][H:106])[O:11][P:12](=[O:13])([O:14][H:107])[O:15][C:16]([C@@:17]2([H:108])[O:18][C@:19]([N:20]3:[C:21]([H:109]):[C:22]([H:110]):[C:23](=[O:24]):[N:25]([H:111]):[C:26]:3=[O:27])([H:112])[C@@:28]([O:29][H:113])([H:114])[C@@:30]2([O:31][H:115])[H:116])([H:117])[H:118])([H:119])[O:32][C@@:33]([C:34]([O:35][H:120])([H:121])[H:122])([H:123])[C@:36]([O:37][H:124])([H:125])[C@@:38]1([O:39][C@:40]([C:41]([H:126])([H:127])[H:128])([C:42](=[O:43])[N:47]([C@@:46]([C:45]([H:155])([H:156])[H:157])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([C:59]1:[C:60]([H:138]):[C:61]([H:139]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:140]):[C:67]:1[H:141])([H:142])[H:143])([C:68](=[O:69])[O:70][H:144])[H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([C:71](=[O:72])[O:73][H:151])[H:152])[H:153])[H:154])[H:136])[H:130])[H:131])[H:132])([H:133])([H:134])[H:135].[O:44]([P:93]([O:92][P:89]([O:88][C:87]([C@@:86]1([H:167])[O:85][C@:84]([N:83]2:[C:79]3:[N:78]:[C:77]([H:158]):[N:76]:[C:75]([N:74]([H:172])[H:173]):[C:80]:3:[N:81]:[C:82]:2[H:159])([H:160])[C@@:103]([O:104][H:170])([H:171])[C@@:101]1([O:102][H:168])[H:169])([H:165])[H:166])(=[O:90])[O:91][H:161])(=[O:94])[O:95][H:162])[H:129].[H][O:96][P:97](=[O:98])([O:99][H:163])[O:100][H:164]