EVODEX.1-P1649 - 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:49](=[O:50])[C:51]([C:52](=[O:53])[O:54][H:130])([H:131])[H:132])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:108][C:106]([C:105]([C:103]([S:102][C:101]([C:100]([N:99]([C:97]([C:96]([C:95]([N:94]([C:92]([C@@:90]([C:56]([C:55]([H:182])([H:183])[H:184])([C:57]([H:147])([H:148])[H:149])[C:58]([O:59][P:60](=[O:61])([O:62][H:150])[O:63][P:64](=[O:65])([O:66][H:151])[O:67][C:68]([C@@:69]1([H:152])[O:70][C@:71]([N:72]2:[C:73]([H:153]):[N:74]:[C:75]3:[C:76]([N:77]([H:154])[H:155]):[N:78]:[C:79]([H:156]):[N:80]:[C:81]:2:3)([H:157])[C@@:82]([O:83][H:158])([H:159])[C@@:84]1([O:85][P:86](=[O:87])([O:88][H:160])[O:89][H:161])[H:162])([H:163])[H:164])([H:165])[H:166])([O:91][H:167])[H:181])=[O:93])[H:180])([H:178])[H:179])([H:176])[H:177])=[O:98])[H:175])([H:173])[H:174])([H:171])[H:172])=[O:104])([H:169])[H:170])=[O:107]>>[C:106](=[O:107])=[O:108].[C:49](=[O:50])([C:51]([C:52](=[O:53])[O:54][H:130])([H:131])[H:132])[C:105]([C:103]([S:102][C:101]([C:100]([N:99]([C:97]([C:96]([C:95]([N:94]([C:92]([C@@:90]([C:56]([C:55]([H:182])([H:183])[H:184])([C:57]([H:147])([H:148])[H:149])[C:58]([O:59][P:60](=[O:61])([O:62][H:150])[O:63][P:64](=[O:65])([O:66][H:151])[O:67][C:68]([C@@:69]1([H:152])[O:70][C@:71]([N:72]2:[C:73]([H:153]):[N:74]:[C:75]3:[C:76]([N:77]([H:154])[H:155]):[N:78]:[C:79]([H:156]):[N:80]:[C:81]:2:3)([H:157])[C@@:82]([O:83][H:158])([H:159])[C@@:84]1([O:85][P:86](=[O:87])([O:88][H:160])[O:89][H:161])[H:162])([H:163])[H:164])([H:165])[H:166])([O:91][H:167])[H:181])=[O:93])[H:180])([H:178])[H:179])([H:176])[H:177])=[O:98])[H:175])([H:173])[H:174])([H:171])[H:172])=[O:104])([H:169])[H:170]

Derived Operators

EVODEX.1-F49 - Elemental Balance

P	-3
O	-16
C	-21
S	-1
N	-7
H	-36

EVODEX.1-M7 - Mass Difference

-767.1154799999999

EVODEX.1-E550 - Reaction Operator E

[#6:49]-[#6:51](-[#6:52](=[#8:53])-[#8:54]-[H])(-[H:134])-[H:135].[#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]-[#6:103](=[#8:104])-[#6:105])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#6:52](=[#8:53])=[#8:54].[#6:49]-[#6:51](-[#6:103](=[#8:104])-[#6:105])(-[H:134])-[H:135]

EVODEX.1-C117 - 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]-[#6:12])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:68]-[#6:66]-[#6@@:63]>>[#6:66]=[#8:68].[#6:12]-[#6:63]

EVODEX.1-N359 - Reaction Operator N

[H]-[#8:54]-[#6:52](-[#6:51](-[#6:49])(-[H:142])-[H:143])=[#8:53].[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]-[#6:70](-[#6:69])=[#8:71])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#6:52](=[#8:53])=[#8:54].[#6:49]-[#6:51](-[#6:70](-[#6:69])=[#8:71])(-[H:142])-[H:143]

EVODEX.1-Em454 - Reaction Operator Em

[H]-[#8:54]-[#6:52](-[#6:51]-[#6:49])=[#8:53].[#6]-[#16]-[#6:70](-[#6:69])=[#8:71]>>[#6:52](=[#8:53])=[#8:54].[#6:49]-[#6:51]-[#6:70](-[#6:69])=[#8:71]

EVODEX.1-Cm140 - Reaction Operator Cm

[#16]-[#6:12].[H]-[#8:68]-[#6:66]-[#6:63]>>[#6:66]=[#8:68].[#6:12]-[#6:63]

EVODEX.1-Nm407 - Reaction Operator Nm

[H]-[#8:54]-[#6:52](-[#6:51]-[#6:49])=[#8:53].[#6]-[#16]-[#6:70](-[#6:69])=[#8:71]>>[#6:52](=[#8:53])=[#8:54].[#6:49]-[#6:51]-[#6:70](-[#6:69])=[#8:71]

Source Full Reactions

EVODEX.1-R2193

[C:1]([C:2]([C:3]([H:109])([H:110])[H:111])([C:4]([O:5][P:6](=[O:7])([O:8][H:112])[O:9][P:10](=[O:11])([O:12][H:113])[O:13][C:14]([C@@:15]1([H:114])[O:16][C@:17]([N:18]2:[C:19]([H:115]):[N:20]:[C:21]3:[C:22]([N:23]([H:116])[H:117]):[N:24]:[C:25]([H:118]):[N:26]:[C:27]:2:3)([H:119])[C@@:28]([O:29][H:120])([H:121])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:122])[O:35][H:123])[H:124])([H:125])[H:126])([H:127])[H:128])[C@@:36]([O:37][H:129])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:49](=[O:50])[C:51]([C:52](=[O:53])[O:54][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:146].[H][O:108][C:106]([C:105]([C:103]([S:102][C:101]([C:100]([N:99]([C:97]([C:96]([C:95]([N:94]([C:92]([C@@:90]([C:56]([C:55]([H:182])([H:183])[H:184])([C:57]([H:147])([H:148])[H:149])[C:58]([O:59][P:60](=[O:61])([O:62][H:150])[O:63][P:64](=[O:65])([O:66][H:151])[O:67][C:68]([C@@:69]1([H:152])[O:70][C@:71]([N:72]2:[C:73]([H:153]):[N:74]:[C:75]3:[C:76]([N:77]([H:154])[H:155]):[N:78]:[C:79]([H:156]):[N:80]:[C:81]:2:3)([H:157])[C@@:82]([O:83][H:158])([H:159])[C@@:84]1([O:85][P:86](=[O:87])([O:88][H:160])[O:89][H:161])[H:162])([H:163])[H:164])([H:165])[H:166])([O:91][H:167])[H:181])=[O:93])[H:180])([H:178])[H:179])([H:176])[H:177])=[O:98])[H:175])([H:173])[H:174])([H:171])[H:172])=[O:104])([H:169])[H:170])=[O:107]>>[C:106](=[O:107])=[O:108].[C:49](=[O:50])([C:51]([C:52](=[O:53])[O:54][H:130])([H:131])[H:132])[C:105]([C:103]([S:102][C:101]([C:100]([N:99]([C:97]([C:96]([C:95]([N:94]([C:92]([C@@:90]([C:56]([C:55]([H:182])([H:183])[H:184])([C:57]([H:147])([H:148])[H:149])[C:58]([O:59][P:60](=[O:61])([O:62][H:150])[O:63][P:64](=[O:65])([O:66][H:151])[O:67][C:68]([C@@:69]1([H:152])[O:70][C@:71]([N:72]2:[C:73]([H:153]):[N:74]:[C:75]3:[C:76]([N:77]([H:154])[H:155]):[N:78]:[C:79]([H:156]):[N:80]:[C:81]:2:3)([H:157])[C@@:82]([O:83][H:158])([H:159])[C@@:84]1([O:85][P:86](=[O:87])([O:88][H:160])[O:89][H:161])[H:162])([H:163])[H:164])([H:165])[H:166])([O:91][H:167])[H:181])=[O:93])[H:180])([H:178])[H:179])([H:176])[H:177])=[O:98])[H:175])([H:173])[H:174])([H:171])[H:172])=[O:104])([H:169])[H:170].[H][S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:144])([H:145])[H:146])([C:3]([H:109])([H:110])[H:111])[C:4]([O:5][P:6](=[O:7])([O:8][H:112])[O:9][P:10](=[O:11])([O:12][H:113])[O:13][C:14]([C@@:15]1([H:114])[O:16][C@:17]([N:18]2:[C:19]([H:115]):[N:20]:[C:21]3:[C:22]([N:23]([H:116])[H:117]):[N:24]:[C:25]([H:118]):[N:26]:[C:27]:2:3)([H:119])[C@@:28]([O:29][H:120])([H:121])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:122])[O:35][H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([O:37][H:129])[H:143])=[O:39])[H:142])([H:140])[H:141])([H:138])[H:139])=[O:44])[H:137])([H:135])[H:136])([H:133])[H:134]