EVODEX.1-P1572 - Partial Reaction

SMIRKS

[C:52]([C:53]([C:54]([C:55](=[O:56])[S:57][C:58]([C:59]([N:60]([C:61](=[O:62])[C:63]([C:64]([N:65]([C:66](=[O:67])[C@:68]([O:69][H:143])([C:70]([C:71]([H:144])([H:145])[H:146])([C:72]([H:147])([H:148])[H:149])[C:73]([O:74][P:75](=[O:76])([O:77][H:150])[O:78][P:79](=[O:80])([O:81][H:151])[O:82][C:83]([C@@:84]1([H:152])[O:85][C@:86]([N:87]2:[C:88]([H:153]):[N:89]:[C:90]3:[C:91]([N:92]([H:154])[H:155]):[N:93]:[C:94]([H:156]):[N:95]:[C:96]:2:3)([H:157])[C@@:97]([O:98][H:158])([H:159])[C@@:99]1([O:100][P:101](=[O:102])([O:103][H:160])[O:104][H:161])[H:162])([H:163])[H:164])([H:165])[H:166])[H:167])[H:168])([H:169])[H:170])([H:171])[H:172])[H:173])([H:174])[H:175])([H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])([H:183])[H:184]>>[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])[C:55]([C:54]([C:53]([C:52]([H:182])([H:183])[H:184])([H:180])[H:181])([H:178])[H:179])=[O:56])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][S:57][C:58]([C:59]([N:60]([C:61](=[O:62])[C:63]([C:64]([N:65]([C:66](=[O:67])[C@:68]([O:69][H:143])([C:70]([C:71]([H:144])([H:145])[H:146])([C:72]([H:147])([H:148])[H:149])[C:73]([O:74][P:75](=[O:76])([O:77][H:150])[O:78][P:79](=[O:80])([O:81][H:151])[O:82][C:83]([C@@:84]1([H:152])[O:85][C@:86]([N:87]2:[C:88]([H:153]):[N:89]:[C:90]3:[C:91]([N:92]([H:154])[H:155]):[N:93]:[C:94]([H:156]):[N:95]:[C:96]:2:3)([H:157])[C@@:97]([O:98][H:158])([H:159])[C@@:99]1([O:100][P:101](=[O:102])([O:103][H:160])[O:104][H:161])[H:162])([H:163])[H:164])([H:165])[H:166])[H:167])[H:168])([H:169])[H:170])([H:171])[H:172])[H:173])([H:174])[H:175])([H:176])[H:177]

Derived Operators

EVODEX.1-F297 - Elemental Balance

P	3
O	17
C	23
S	1
N	7
H	38

EVODEX.1-M320 - Mass Difference

809.12604

EVODEX.1-E1065 - Reaction Operator E

[#6:53]-[#6:54](=[#8:55])-[#16:56]-[#6:57]>>[#6](-[#6](=[#8])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6:54](-[#6:53])=[#8:55])(-[H])-[H].[#16:56](-[#6:57])-[H]

EVODEX.1-C299 - Reaction Operator C

[#6:72]-[#16:74]>>[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](=[#8])-[#6](-[H])(-[H])-[#6:72])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#16:74]

EVODEX.1-N340 - Reaction Operator N

[#6:71]-[#6:72](=[#8:73])-[#16:74]-[#6:75]>>[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](=[#8])-[#6](-[H])(-[H])-[#6:72](-[#6:71])=[#8:73])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#16:74]-[#6:75]

EVODEX.1-Em439 - Reaction Operator Em

[#6:71]-[#6:72](=[#8:73])-[#16:74]-[#6:75]>>[#6]-[#6](-[H])(-[H])-[#6:72](-[#6:71])=[#8:73].[H]-[#16:74]-[#6:75]

EVODEX.1-Cm137 - Reaction Operator Cm

[#6:20]-[#16:22]>>[#6]-[#6:20].[H]-[#16:22]

EVODEX.1-Nm392 - Reaction Operator Nm

[#6:71]-[#6:72](=[#8:73])-[#16:74]-[#6:75]>>[#6]-[#6](-[H])(-[H])-[#6:72](-[#6:71])=[#8:73].[H]-[#16:74]-[#6:75]

Source Full Reactions

EVODEX.1-R2087

[H][C:1]([C:2](=[O:3])[S:4][C:5]([C:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]([O:16][H:105])([C:17]([C:18]([H:106])([H:107])[H:108])([C:19]([H:109])([H:110])[H:111])[C:20]([O:21][P:22](=[O:23])([O:24][H:112])[O:25][P:26](=[O:27])([O:28][H:113])[O:29][C:30]([C@@:31]1([H:114])[O:32][C@:33]([N:34]2:[C:35]([H:115]):[N:36]:[C:37]3:[C:38]([N:39]([H:116])[H:117]):[N:40]:[C:41]([H:118]):[N:42]:[C:43]:2:3)([H:119])[C@@:44]([O:45][H:120])([H:121])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:122])[O:51][H:123])[H:124])([H:125])[H:126])([H:127])[H:128])[H:129])[H:130])([H:131])[H:132])([H:133])[H:134])[H:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141].[C:52]([C:53]([C:54]([C:55](=[O:56])[S:57][C:58]([C:59]([N:60]([C:61](=[O:62])[C:63]([C:64]([N:65]([C:66](=[O:67])[C@:68]([O:69][H:143])([C:70]([C:71]([H:144])([H:145])[H:146])([C:72]([H:147])([H:148])[H:149])[C:73]([O:74][P:75](=[O:76])([O:77][H:150])[O:78][P:79](=[O:80])([O:81][H:151])[O:82][C:83]([C@@:84]1([H:152])[O:85][C@:86]([N:87]2:[C:88]([H:153]):[N:89]:[C:90]3:[C:91]([N:92]([H:154])[H:155]):[N:93]:[C:94]([H:156]):[N:95]:[C:96]:2:3)([H:157])[C@@:97]([O:98][H:158])([H:159])[C@@:99]1([O:100][P:101](=[O:102])([O:103][H:160])[O:104][H:161])[H:162])([H:163])[H:164])([H:165])[H:166])[H:167])[H:168])([H:169])[H:170])([H:171])[H:172])[H:173])([H:174])[H:175])([H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])([H:183])[H:184]>>[C:1]([C:2](=[O:3])[S:4][C:5]([C:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]([O:16][H:105])([C:17]([C:18]([H:106])([H:107])[H:108])([C:19]([H:109])([H:110])[H:111])[C:20]([O:21][P:22](=[O:23])([O:24][H:112])[O:25][P:26](=[O:27])([O:28][H:113])[O:29][C:30]([C@@:31]1([H:114])[O:32][C@:33]([N:34]2:[C:35]([H:115]):[N:36]:[C:37]3:[C:38]([N:39]([H:116])[H:117]):[N:40]:[C:41]([H:118]):[N:42]:[C:43]:2:3)([H:119])[C@@:44]([O:45][H:120])([H:121])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:122])[O:51][H:123])[H:124])([H:125])[H:126])([H:127])[H:128])[H:129])[H:130])([H:131])[H:132])([H:133])[H:134])[H:135])([H:136])[H:137])([H:138])[H:139])([C:55]([C:54]([C:53]([C:52]([H:182])([H:183])[H:184])([H:180])[H:181])([H:178])[H:179])=[O:56])([H:140])[H:141].[H][S:57][C:58]([C:59]([N:60]([C:61](=[O:62])[C:63]([C:64]([N:65]([C:66](=[O:67])[C@:68]([O:69][H:143])([C:70]([C:71]([H:144])([H:145])[H:146])([C:72]([H:147])([H:148])[H:149])[C:73]([O:74][P:75](=[O:76])([O:77][H:150])[O:78][P:79](=[O:80])([O:81][H:151])[O:82][C:83]([C@@:84]1([H:152])[O:85][C@:86]([N:87]2:[C:88]([H:153]):[N:89]:[C:90]3:[C:91]([N:92]([H:154])[H:155]):[N:93]:[C:94]([H:156]):[N:95]:[C:96]:2:3)([H:157])[C@@:97]([O:98][H:158])([H:159])[C@@:99]1([O:100][P:101](=[O:102])([O:103][H:160])[O:104][H:161])[H:162])([H:163])[H:164])([H:165])[H:166])[H:167])[H:168])([H:169])[H:170])([H:171])[H:172])[H:173])([H:174])[H:175])([H:176])[H:177]