EVODEX.1-P7160 - Partial Reaction

SMIRKS

[H][N:47]([C@@:46]([C:45]([H:157])([H:158])[H:159])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([C:59]([C:60]([C@@:61]([N:62]([H:136])[H:137])([C:63](=[O:64])[O:65][H:138])[H:139])([H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([C:66](=[O:67])[O:68][H:146])[H:147])[H:148])([H:149])[H:150])([H:151])[H:152])([C:69](=[O:70])[O:71][H:153])[H:154])[H:155])[H:156])[H:134].[H]OP(=O)(O[H])O[P:91]([O:90][P:87]([O:86][C:85]([C@@:84]1([H:169])[O:83][C@:82]([N:81]2:[C:77]3:[N:76]:[C:75]([H:160]):[N:74]:[C:73]([N:72]([H:174])[H:175]):[C:78]:3:[N:79]:[C:80]:2[H:161])([H:162])[C@@:101]([O:102][H:172])([H:173])[C@@:99]1([O:100][H:170])[H:171])([H:167])[H:168])(=[O:88])[O:89][H:163])(=[O:92])[O:93][H:164]>>[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:157])([H:158])[H:159])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([C:59]([C:60]([C@@:61]([N:62]([H:136])[H:137])([C:63](=[O:64])[O:65][H:138])[H:139])([H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([C:66](=[O:67])[O:68][H:146])[H:147])[H:148])([H:149])[H:150])([H:151])[H:152])([C:69](=[O:70])[O:71][H:153])[H:154])[H:155])[H:156])[H:134])C([H])([H])[H])[C@]1([H])O[H].[H]O[P:91]([O:90][P:87]([O:86][C:85]([C@@:84]1([H:169])[O:83][C@:82]([N:81]2:[C:77]3:[N:76]:[C:75]([H:160]):[N:74]:[C:73]([N:72]([H:174])[H:175]):[C:78]:3:[N:79]:[C:80]:2[H:161])([H:162])[C@@:101]([O:102][H:172])([H:173])[C@@:99]1([O:100][H:170])[H:171])([H:167])[H:168])(=[O:88])[O:89][H:163])(=[O:92])[O:93][H:164]

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-R7736

[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:103])[C@:6]([O:7][P:8](=[O:9])([O:10][H:104])[O:11][P:12](=[O:13])([O:14][H:105])[O:15][C:16]([C@@:17]2([H:106])[O:18][C@:19]([N:20]3:[C:21]([H:107]):[C:22]([H:108]):[C:23](=[O:24]):[N:25]([H:109]):[C:26]:3=[O:27])([H:110])[C@@:28]([O:29][H:111])([H:112])[C@@:30]2([O:31][H:113])[H:114])([H:115])[H:116])([H:117])[O:32][C@@:33]([C:34]([O:35][H:118])([H:119])[H:120])([H:121])[C@:36]([O:37][H:122])([H:123])[C@@:38]1([O:39][C@:40]([C:41]([H:124])([H:125])[H:126])([C:42](=[O:43])[O:44][H:127])[H:128])[H:129])[H:130])([H:131])([H:132])[H:133].[H][N:47]([C@@:46]([C:45]([H:157])([H:158])[H:159])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([C:59]([C:60]([C@@:61]([N:62]([H:136])[H:137])([C:63](=[O:64])[O:65][H:138])[H:139])([H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([C:66](=[O:67])[O:68][H:146])[H:147])[H:148])([H:149])[H:150])([H:151])[H:152])([C:69](=[O:70])[O:71][H:153])[H:154])[H:155])[H:156])[H:134].[N:72]([C:73]1:[N:74]:[C:75]([H:160]):[N:76]:[C:77]2:[C:78]:1:[N:79]:[C:80]([H:161]):[N:81]:2[C@:82]1([H:162])[O:83][C@@:84]([C:85]([O:86][P:87](=[O:88])([O:89][H:163])[O:90][P:91](=[O:92])([O:93][H:164])[O:94][P:95](=[O:96])([O:97][H:165])[O:98][H:166])([H:167])[H:168])([H:169])[C@:99]([O:100][H:170])([H:171])[C@:101]1([O:102][H:172])[H:173])([H:174])[H:175]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:103])[C@:6]([O:7][P:8](=[O:9])([O:10][H:104])[O:11][P:12](=[O:13])([O:14][H:105])[O:15][C:16]([C@@:17]2([H:106])[O:18][C@:19]([N:20]3:[C:21]([H:107]):[C:22]([H:108]):[C:23](=[O:24]):[N:25]([H:109]):[C:26]:3=[O:27])([H:110])[C@@:28]([O:29][H:111])([H:112])[C@@:30]2([O:31][H:113])[H:114])([H:115])[H:116])([H:117])[O:32][C@@:33]([C:34]([O:35][H:118])([H:119])[H:120])([H:121])[C@:36]([O:37][H:122])([H:123])[C@@:38]1([O:39][C@:40]([C:41]([H:124])([H:125])[H:126])([C:42](=[O:43])[N:47]([C@@:46]([C:45]([H:157])([H:158])[H:159])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([C:59]([C:60]([C@@:61]([N:62]([H:136])[H:137])([C:63](=[O:64])[O:65][H:138])[H:139])([H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([C:66](=[O:67])[O:68][H:146])[H:147])[H:148])([H:149])[H:150])([H:151])[H:152])([C:69](=[O:70])[O:71][H:153])[H:154])[H:155])[H:156])[H:134])[H:128])[H:129])[H:130])([H:131])([H:132])[H:133].[O:44]([P:91]([O:90][P:87]([O:86][C:85]([C@@:84]1([H:169])[O:83][C@:82]([N:81]2:[C:77]3:[N:76]:[C:75]([H:160]):[N:74]:[C:73]([N:72]([H:174])[H:175]):[C:78]:3:[N:79]:[C:80]:2[H:161])([H:162])[C@@:101]([O:102][H:172])([H:173])[C@@:99]1([O:100][H:170])[H:171])([H:167])[H:168])(=[O:88])[O:89][H:163])(=[O:92])[O:93][H:164])[H:127].[H][O:94][P:95](=[O:96])([O:97][H:165])[O:98][H:166]