EVODEX.1-P737 - 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:175])([H:176])[H:177])([H:173])[H:174])([H:171])[H:172])([H:169])[H:170])[H:168])[H:167])([H:165])[H:166])([H:163])[H:164])([H:161])[H:162])([H:159])[H:160])([H:157])[H:158])([H:155])[H:156])([H:153])[H:154])([H:151])[H:152])([H:149])[H:150])=[O:17])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[H][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:175])([H:176])[H:177])([H:173])[H:174])([H:171])[H:172])([H:169])[H:170])[H:168])[H:167])([H:165])[H:166])([H:163])[H:164])([H:161])[H:162])([H:159])[H:160])([H:157])[H:158])([H:155])[H:156])([H:153])[H:154])([H:151])[H:152])([H:149])[H:150])=[O:17]

Derived Operators

EVODEX.1-F30 - Elemental Balance

P	-3
O	-16
C	-21
S	-1
N	-7
H	-34

EVODEX.1-M202 - Mass Difference

-765.0998199999999

EVODEX.1-E472 - Reaction Operator E

[#6:17]-[#6:18](=[#8:19])-[#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]>>[#6:17]-[#6:18](=[#8:19])-[H]

EVODEX.1-C225 - 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]-[#6:22])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#6:22]

EVODEX.1-N207 - 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]-[#6:22](-[#6:21])=[#8:23])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#6:22](-[#6:21])=[#8:23]

EVODEX.1-Em297 - Reaction Operator Em

[#6]-[#16]-[#6:22](-[#6:21])=[#8:23]>>[H]-[#6:22](-[#6:21])=[#8:23]

EVODEX.1-Cm209 - Reaction Operator Cm

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

EVODEX.1-Nm293 - Reaction Operator Nm

[#6]-[#16]-[#6:22](-[#6:21])=[#8:23]>>[H]-[#6:22](-[#6:21])=[#8:23]

Source Full Reactions

EVODEX.1-R696

[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:114])([C:31]([C:32]([H:115])([H:116])[H:117])([C:33]([H:118])([H:119])[H:120])[C:34]([O:35][P:36](=[O:37])([O:38][H:121])[O:39][P:40](=[O:41])([O:42][H:122])[O:43][C:44]([C@@:45]1([H:123])[O:46][C@:47]([N:48]2:[C:49]([H:124]):[N:50]:[C:51]3:[C:52]([N:53]([H:125])[H:126]):[N:54]:[C:55]([H:127]):[N:56]:[C:57]:2:3)([H:128])[C@@:58]([O:59][H:129])([H:130])[C@@:60]1([O:61][P:62](=[O:63])([O:64][H:131])[O:65][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:147])[H:148])([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])([H:175])([H:176])[H:177].[HH].[H][C:113]1([H:204])[C:69]([C:67]([N:66]([H:206])[H:207])=[O:68])=[C:70]([H:178])[N:71]([C@:72]2([H:179])[O:73][C@@:74]([C:75]([O:76][P:77](=[O:78])([O:79][H:180])[O:80][P:81](=[O:82])([O:83][H:181])[O:84][C:85]([C@@:86]3([H:182])[O:87][C@:88]([N:89]4:[C:90]([H:183]):[N:91]:[C:92]5:[C:93]([N:94]([H:184])[H:185]):[N:95]:[C:96]([H:186]):[N:97]:[C:98]:4:5)([H:187])[C@@:99]([O:100][P:101](=[O:102])([O:103][H:188])[O:104][H:189])([H:190])[C@@:105]3([O:106][H:191])[H:192])([H:193])[H:194])([H:195])[H:196])([H:197])[C@:107]([O:108][H:198])([H:199])[C@:109]2([O:110][H:200])[H:201])[C:111]([H:202])=[C:112]1[H:203]>>[H][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:175])([H:176])[H:177])([H:173])[H:174])([H:171])[H:172])([H:169])[H:170])[H:168])[H:167])([H:165])[H:166])([H:163])[H:164])([H:161])[H:162])([H:159])[H:160])([H:157])[H:158])([H:155])[H:156])([H:153])[H:154])([H:151])[H:152])([H:149])[H:150])=[O:17].[N:66]([C:67](=[O:68])[C:69]1:[C:70]([H:178]):[N+:71]([C@:72]2([H:179])[O:73][C@@:74]([C:75]([O:76][P:77](=[O:78])([O:79][H:180])[O:80][P:81](=[O:82])([O:83][H:181])[O:84][C:85]([C@@:86]3([H:182])[O:87][C@:88]([N:89]4:[C:90]([H:183]):[N:91]:[C:92]5:[C:93]([N:94]([H:184])[H:185]):[N:95]:[C:96]([H:186]):[N:97]:[C:98]:4:5)([H:187])[C@@:99]([O:100][P:101](=[O:102])([O:103][H:188])[O:104][H:189])([H:190])[C@@:105]3([O:106][H:191])[H:192])([H:193])[H:194])([H:195])[H:196])([H:197])[C@:107]([O:108][H:198])([H:199])[C@:109]2([O:110][H:200])[H:201]):[C:111]([H:202]):[C:112]([H:203]):[C:113]:1[H:204])([H:206])[H:207].[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:114])([C:31]([C:32]([H:115])([H:116])[H:117])([C:33]([H:118])([H:119])[H:120])[C:34]([O:35][P:36](=[O:37])([O:38][H:121])[O:39][P:40](=[O:41])([O:42][H:122])[O:43][C:44]([C@@:45]1([H:123])[O:46][C@:47]([N:48]2:[C:49]([H:124]):[N:50]:[C:51]3:[C:52]([N:53]([H:125])[H:126]):[N:54]:[C:55]([H:127]):[N:56]:[C:57]:2:3)([H:128])[C@@:58]([O:59][H:129])([H:130])[C@@:60]1([O:61][P:62](=[O:63])([O:64][H:131])[O:65][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:147])[H:148]