EVODEX.1-P6813 - Partial Reaction

SMIRKS

[H]O[C:67]([C:65]([C:64]([C:63]([C:62]([C:60]([C:59]([C:58]([C:57]([C:55]([C:54]([C:53]([C:52]([C:50]([C:49]([H:172])([H:173])[H:174])([C:51]([H:137])([H:138])[H:139])[H:171])([H:169])[H:170])([H:167])[H:168])([H:165])[H:166])([C:56]([H:140])([H:141])[H:142])[H:164])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])([C:61]([H:143])([H:144])[H:145])[H:157])([H:155])[H:156])([H:153])[H:154])([H:151])[H:152])([C:66]([H:146])([H:147])[H:148])[H:150])=[O:68].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])[O:88][P:89](=[O:90])([O:91][H:179])[O:92][P:93](=[O:94])([O:95][H:180])[O:96][H:181]>>[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:67]([C:65]([C:64]([C:63]([C:62]([C:60]([C:59]([C:58]([C:57]([C:55]([C:54]([C:53]([C:52]([C:50]([C:49]([H:172])([H:173])[H:174])([C:51]([H:137])([H:138])[H:139])[H:171])([H:169])[H:170])([H:167])[H:168])([H:165])[H:166])([C:56]([H:140])([H:141])[H:142])[H:164])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])([C:61]([H:143])([H:144])[H:145])[H:157])([H:155])[H:156])([H:153])[H:154])([H:151])[H:152])([C:66]([H:146])([H:147])[H:148])[H:150])=[O:68])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:88][P:89](=[O:90])([O:91][H:179])[O:92][P:93](=[O:94])([O:95][H:180])[O:96][H:181]

Derived Operators

EVODEX.1-F120 - Elemental Balance

P	2
O	9
C	11
S	1
N	2
H	22

EVODEX.1-M111 - Mass Difference

420.05226

EVODEX.1-E746 - Reaction Operator E

[#6:78](-[#6@:50])(=[#8:79])-[#8]-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:99]-[#15:100])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#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]-[#6:78](-[#6@:50])=[#8:79])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:99](-[#15:100])-[H]

EVODEX.1-C147 - Reaction Operator C

[H]-[#8]-[#6:15].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:102]>>[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]-[#6:15])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:102]

EVODEX.1-N63 - Reaction Operator N

[H]-[#8]-[#6:15](-[#6:14])=[#8:16].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:102]-[#15:103]>>[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]-[#6:15](-[#6:14])=[#8:16])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:102]-[#15:103]

EVODEX.1-Em73 - Reaction Operator Em

[#8]-[#15](=[#8])(-[#8])-[#8:71]-[#15:72].[H]-[#8]-[#6:81](=[#8:80])-[#6:83]>>[#6]-[#16]-[#6:81](=[#8:80])-[#6:83].[H]-[#8:71]-[#15:72]

EVODEX.1-Cm84 - Reaction Operator Cm

[#15]-[#8:71].[#8]-[#6:81]>>[#16]-[#6:81].[H]-[#8:71]

EVODEX.1-Nm62 - Reaction Operator Nm

[#8]-[#15](=[#8])(-[#8])-[#8:71]-[#15:72].[H]-[#8]-[#6:81](=[#8:80])-[#6:83]>>[#6]-[#16]-[#6:81](=[#8:80])-[#6:83].[H]-[#8:71]-[#15:72]

Source Full Reactions

EVODEX.1-R7417

[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:134])([H:135])[H:136])([C:3]([H:101])([H:102])[H:103])[C:4]([O:5][P:6](=[O:7])([O:8][H:104])[O:9][P:10](=[O:11])([O:12][H:105])[O:13][C:14]([C@@:15]1([H:106])[O:16][C@:17]([N:18]2:[C:19]([H:107]):[N:20]:[C:21]3:[C:22]([N:23]([H:108])[H:109]):[N:24]:[C:25]([H:110]):[N:26]:[C:27]:2:3)([H:111])[C@@:28]([O:29][H:112])([H:113])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:114])[O:35][H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([O:37][H:121])[H:133])=[O:39])[H:132])([H:130])[H:131])([H:128])[H:129])=[O:44])[H:127])([H:125])[H:126])([H:123])[H:124].[C:49]([C:50]([C:51]([H:137])([H:138])[H:139])([C:52]([C:53]([C:54]([C:55]([C:56]([H:140])([H:141])[H:142])([C:57]([C:58]([C:59]([C:60]([C:61]([H:143])([H:144])[H:145])([C:62]([C:63]([C:64]([C:65]([C:66]([H:146])([H:147])[H:148])([C:67](=[O:68])[O:69][H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([H:155])[H:156])[H:157])([H:158])[H:159])([H:160])[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].[N:70]([C:71]1:[N:72]:[C:73]([H:175]):[N:74]:[C:75]2:[C:76]:1:[N:77]:[C:78]([H:176]):[N:79]:2[C@:80]1([H:177])[O:81][C@@:82]([C:83]([O:84][P:85](=[O:86])([O:87][H:178])[O:88][P:89](=[O:90])([O:91][H:179])[O:92][P:93](=[O:94])([O:95][H:180])[O:96][H:181])([H:182])[H:183])([H:184])[C@:97]([O:98][H:185])([H:186])[C@:99]1([O:100][H:187])[H:188])([H:189])[H:190]>>[C:1]([C:2]([C:3]([H:101])([H:102])[H:103])([C:4]([O:5][P:6](=[O:7])([O:8][H:104])[O:9][P:10](=[O:11])([O:12][H:105])[O:13][C:14]([C@@:15]1([H:106])[O:16][C@:17]([N:18]2:[C:19]([H:107]):[N:20]:[C:21]3:[C:22]([N:23]([H:108])[H:109]):[N:24]:[C:25]([H:110]):[N:26]:[C:27]:2:3)([H:111])[C@@:28]([O:29][H:112])([H:113])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:114])[O:35][H:115])[H:116])([H:117])[H:118])([H:119])[H:120])[C@@:36]([O:37][H:121])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:67]([C:65]([C:64]([C:63]([C:62]([C:60]([C:59]([C:58]([C:57]([C:55]([C:54]([C:53]([C:52]([C:50]([C:49]([H:172])([H:173])[H:174])([C:51]([H:137])([H:138])[H:139])[H:171])([H:169])[H:170])([H:167])[H:168])([H:165])[H:166])([C:56]([H:140])([H:141])[H:142])[H:164])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])([C:61]([H:143])([H:144])[H:145])[H:157])([H:155])[H:156])([H:153])[H:154])([H:151])[H:152])([C:66]([H:146])([H:147])[H:148])[H:150])=[O:68])([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].[O:69]([P:85]([O:84][C:83]([C@@:82]1([H:184])[O:81][C@:80]([N:79]2:[C:75]3:[N:74]:[C:73]([H:175]):[N:72]:[C:71]([N:70]([H:189])[H:190]):[C:76]:3:[N:77]:[C:78]:2[H:176])([H:177])[C@@:99]([O:100][H:187])([H:188])[C@@:97]1([O:98][H:185])[H:186])([H:182])[H:183])(=[O:86])[O:87][H:178])[H:149].[H][O:88][P:89](=[O:90])([O:91][H:179])[O:92][P:93](=[O:94])([O:95][H:180])[O:96][H:181]