EVODEX.1-P3709 - Partial Reaction

SMIRKS

[H][O:23][C:22]([C@:21]([O:20][C:18]([C:17]([C:16]([C:15]([C:14]([C:13]([C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:143])([H:144])[H:145])([H:141])[H:142])([H:139])[H:140])([H:137])[H:138])([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:129])[H:130])([H:127])[H:128])([H:125])[H:126])([H:123])[H:124])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([H:115])[H:116])([H:113])[H:114])([H:111])[H:112])=[O:19])([C:24]([O:25][C:26](=[O:27])[C:28]([C:29]([C:30]([C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([C:41]([C:42]([H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])[H:110])([H:75])[H:76].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):C([H]):C(N([H])[H]):N:C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])O[P:50]([O:49][C:48]([C:47]([N+:44]([C:43]([H:170])([H:171])[H:172])([C:45]([H:146])([H:147])[H:148])[C:46]([H:149])([H:150])[H:151])([H:168])[H:169])([H:166])[H:167])(=[O:51])[O:52][H:152]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18](=[O:19])[O:20][C@@:21]([C:22]([O:23][P:50]([O:49][C:48]([C:47]([N+:44]([C:43]([H:170])([H:171])[H:172])([C:45]([H:146])([H:147])[H:148])[C:46]([H:149])([H:150])[H:151])([H:168])[H:169])([H:166])[H:167])(=[O:51])[O:52][H:152])([H:75])[H:76])([C:24]([O:25][C:26](=[O:27])[C:28]([C:29]([C:30]([C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([C:41]([C:42]([H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([H:121])[H:122])([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])[H:142])([H:143])([H:144])[H:145]

Derived Operators

EVODEX.1-F411 - Elemental Balance

P	-1
O	-8
C	-9
N	-3
H	-14

EVODEX.1-M160 - Mass Difference

-323.05192

EVODEX.1-E1218 - Reaction Operator E

[#8:24]-[#15:25](=[#8:26])(-[#8:27])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#7]-[H]):[#7](-[H]):[#6]:2=[#8])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H].[#6:100]-[#8:101]-[H]>>[#8:24]-[#15:25](=[#8:26])(-[#8:27])-[#8:101]-[#6:100]

EVODEX.1-C1109 - Reaction Operator C

([H]-[#8:23].[#6@@:21]).[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:35]>>([#8:23]-[#15:35].[#6@:21])

EVODEX.1-N1364 - Reaction Operator N

[H]-[#8:23]-[#6:22]-[#6@@:21](-[#6:20])(-[#8:24])-[H:65].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:35](-[#8:34])(=[#8:36])-[#8:37]>>[#6:20]-[#6@:21](-[#6:22]-[#8:23]-[#15:35](-[#8:34])(=[#8:36])-[#8:37])(-[#8:24])-[H:65]

EVODEX.1-Em5 - Reaction Operator Em

[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]

EVODEX.1-Cm9 - Reaction Operator Cm

[H]-[#8:27].[#8]-[#15:44]>>[#8:27]-[#15:44]

EVODEX.1-Nm6 - Reaction Operator Nm

[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]

Source Full Reactions

EVODEX.1-R4529

[H][O:23][C:22]([C@:21]([O:20][C:18]([C:17]([C:16]([C:15]([C:14]([C:13]([C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:143])([H:144])[H:145])([H:141])[H:142])([H:139])[H:140])([H:137])[H:138])([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:129])[H:130])([H:127])[H:128])([H:125])[H:126])([H:123])[H:124])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([H:115])[H:116])([H:113])[H:114])([H:111])[H:112])=[O:19])([C:24]([O:25][C:26](=[O:27])[C:28]([C:29]([C:30]([C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([C:41]([C:42]([H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])[H:110])([H:75])[H:76].[C:43]([N+:44]([C:45]([H:146])([H:147])[H:148])([C:46]([H:149])([H:150])[H:151])[C:47]([C:48]([O:49][P:50](=[O:51])([O:52][H:152])[O:53][P:54](=[O:55])([O:56][H:153])[O:57][C:58]([C@@:59]1([H:154])[O:60][C@:61]([N:62]2:[C:63]([H:155]):[C:64]([H:156]):[C:65]([N:66]([H:157])[H:158]):[N:67]:[C:68]:2=[O:69])([H:159])[C@@:70]([O:71][H:160])([H:161])[C@@:72]1([O:73][H:162])[H:163])([H:164])[H:165])([H:166])[H:167])([H:168])[H:169])([H:170])([H:171])[H:172]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18](=[O:19])[O:20][C@@:21]([C:22]([O:23][P:50]([O:49][C:48]([C:47]([N+:44]([C:43]([H:170])([H:171])[H:172])([C:45]([H:146])([H:147])[H:148])[C:46]([H:149])([H:150])[H:151])([H:168])[H:169])([H:166])[H:167])(=[O:51])[O:52][H:152])([H:75])[H:76])([C:24]([O:25][C:26](=[O:27])[C:28]([C:29]([C:30]([C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([C:41]([C:42]([H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([H:121])[H:122])([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])[H:142])([H:143])([H:144])[H:145].[H][O:53][P:54](=[O:55])([O:56][H:153])[O:57][C:58]([C@@:59]1([H:154])[O:60][C@:61]([N:62]2:[C:63]([H:155]):[C:64]([H:156]):[C:65]([N:66]([H:157])[H:158]):[N:67]:[C:68]:2=[O:69])([H:159])[C@@:70]([O:71][H:160])([H:161])[C@@:72]1([O:73][H:162])[H:163])([H:164])[H:165]