EVODEX.1-P1559 - Partial Reaction

SMIRKS

[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])S[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:139])([H:140])[H:141])([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:17])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[H]O[C@@]([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])([H])O[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:139])([H:140])[H:141])([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:17]

Derived Operators

EVODEX.1-F325 - Elemental Balance

P	-2
O	-10
C	-18
S	-1
N	-7
H	-27

EVODEX.1-M335 - Mass Difference

-595.10181

EVODEX.1-E1107 - Reaction Operator E

[#6](-[#6](-[#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])-[#6@@](-[#8]-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](-[#16]-[#6:116](=[#8:117])-[#6:118])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#6:116](=[#8:117])(-[#6:118])-[#8]-[#6](-[#6@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H])-[H])(-[#8]-[H])-[H])(-[H])-[H]

EVODEX.1-C297 - Reaction Operator C

[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]-[#6:116])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#8]-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6](-[H])(-[H])-[#8]-[#6:116]

EVODEX.1-N336 - Reaction Operator N

[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]-[#6:116](=[#8:117])-[#6:118])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#8]-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6](-[H])(-[H])-[#8]-[#6:116](=[#8:117])-[#6:118]

EVODEX.1-Em7 - Reaction Operator Em

[#6]-[#16]-[#6:37](-[#6:36])=[#8:38]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38]

EVODEX.1-Cm14 - Reaction Operator Cm

[#16]-[#6:4]>>[#8]-[#6:4]

EVODEX.1-Nm8 - Reaction Operator Nm

[#6]-[#16]-[#6:37](-[#6:36])=[#8:38]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38]

Source Full Reactions

EVODEX.1-R2075

[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](=[O:17])[S:18][C:19]([C:20]([N:21]([C:22](=[O:23])[C:24]([C:25]([N:26]([C:27](=[O:28])[C@:29]([O:30][H:76])([C:31]([C:32]([H:77])([H:78])[H:79])([C:33]([H:80])([H:81])[H:82])[C:34]([O:35][P:36](=[O:37])([O:38][H:83])[O:39][P:40](=[O:41])([O:42][H:84])[O:43][C:44]([C@@:45]1([H:85])[O:46][C@:47]([N:48]2:[C:49]([H:86]):[N:50]:[C:51]3:[C:52]([N:53]([H:87])[H:88]):[N:54]:[C:55]([H:89]):[N:56]:[C:57]:2:3)([H:90])[C@@:58]([O:59][H:91])([H:92])[C@@:60]1([O:61][P:62](=[O:63])([O:64][H:93])[O:65][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][O:75][C:74]([C@:72]([C:71]([O:70][P:67](=[O:66])([O:68][H:142])[O:69][H:143])([H:149])[H:150])([O:73][H:144])[H:148])([H:146])[H:147]>>[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](=[O:17])[O:75][C:74]([C@:72]([C:71]([O:70][P:67](=[O:66])([O:68][H:142])[O:69][H:143])([H:149])[H:150])([O:73][H:144])[H:148])([H:146])[H:147])([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][S:18][C:19]([C:20]([N:21]([C:22](=[O:23])[C:24]([C:25]([N:26]([C:27](=[O:28])[C@:29]([O:30][H:76])([C:31]([C:32]([H:77])([H:78])[H:79])([C:33]([H:80])([H:81])[H:82])[C:34]([O:35][P:36](=[O:37])([O:38][H:83])[O:39][P:40](=[O:41])([O:42][H:84])[O:43][C:44]([C@@:45]1([H:85])[O:46][C@:47]([N:48]2:[C:49]([H:86]):[N:50]:[C:51]3:[C:52]([N:53]([H:87])[H:88]):[N:54]:[C:55]([H:89]):[N:56]:[C:57]:2:3)([H:90])[C@@:58]([O:59][H:91])([H:92])[C@@:60]1([O:61][P:62](=[O:63])([O:64][H:93])[O:65][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]