EVODEX.1-P738 - Partial Reaction

SMIRKS

[H][C:65]([C:64]([C:63]([C:62]([C:61]([C:60]([C:59]([C:58]([C:57]([C:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:182])([H:183])[H:184])([H:180])[H:181])([H:178])[H:179])([H:176])[H:177])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])([H:156])[H:157])([H:154])[H:155])([H:152])[H:153])=[O:66]>>[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:65]([C:64]([C:63]([C:62]([C:61]([C:60]([C:59]([C:58]([C:57]([C:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:182])([H:183])[H:184])([H:180])[H:181])([H:178])[H:179])([H:176])[H:177])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])([H:156])[H:157])([H:154])[H:155])([H:152])[H:153])=[O:66])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1

Derived Operators

EVODEX.1-F48 - Elemental Balance

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

EVODEX.1-M100 - Mass Difference

765.0998199999999

EVODEX.1-E535 - Reaction Operator E

[#8:97]=[#6:98](-[#6:99])-[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]-[#6:98](=[#8:97])-[#6:99])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H]

EVODEX.1-C223 - Reaction Operator C

[H]-[#6:98]>>[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]-[#6:98])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2

EVODEX.1-N205 - Reaction Operator N

[H]-[#6:98](=[#8:97])-[#6:99]>>[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]-[#6:98](=[#8:97])-[#6:99])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2

EVODEX.1-Em295 - Reaction Operator Em

[H]-[#6:98](=[#8:97])-[#6:99]>>[#6]-[#16]-[#6:98](=[#8:97])-[#6:99]

EVODEX.1-Cm207 - Reaction Operator Cm

[H]-[#6:98]>>[#16]-[#6:98]

EVODEX.1-Nm291 - Reaction Operator Nm

[H]-[#6:98](=[#8:97])-[#6:99]>>[#6]-[#16]-[#6:98](=[#8:97])-[#6:99]

Source Full Reactions

EVODEX.1-R699

[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:148])([H:149])[H:150])([C:3]([H:115])([H:116])[H:117])[C:4]([O:5][P:6](=[O:7])([O:8][H:118])[O:9][P:10](=[O:11])([O:12][H:119])[O:13][C:14]([C@@:15]1([H:120])[O:16][C@:17]([N:18]2:[C:19]([H:121]):[N:20]:[C:21]3:[C:22]([N:23]([H:122])[H:123]):[N:24]:[C:25]([H:124]):[N:26]:[C:27]:2:3)([H:125])[C@@:28]([O:29][H:126])([H:127])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:128])[O:35][H:129])[H:130])([H:131])[H:132])([H:133])[H:134])([O:37][H:135])[H:147])=[O:39])[H:146])([H:144])[H:145])([H:142])[H:143])=[O:44])[H:141])([H:139])[H:140])([H:137])[H:138].[H][C:65]([C:64]([C:63]([C:62]([C:61]([C:60]([C:59]([C:58]([C:57]([C:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:182])([H:183])[H:184])([H:180])[H:181])([H:178])[H:179])([H:176])[H:177])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])([H:156])[H:157])([H:154])[H:155])([H:152])[H:153])=[O:66].[N:67]([C:68](=[O:69])[C:70]1:[C:71]([H:185]):[C:72]([H:186]):[C:73]([H:187]):[N+:74]([C@:75]2([H:188])[O:76][C@@:77]([C:78]([O:79][P:80](=[O:81])([O:82][H:189])[O:83][P:84](=[O:85])([O:86][H:190])[O:87][C:88]([C@@:89]3([H:191])[O:90][C@:91]([N:92]4:[C:93]([H:192]):[N:94]:[C:95]5:[C:96]([N:97]([H:193])[H:194]):[N:98]:[C:99]([H:195]):[N:100]:[C:101]:4:5)([H:196])[C@@:102]([O:103][P:104](=[O:105])([O:106][H:197])[O:107][H:198])([H:199])[C@@:108]3([O:109][H:200])[H:201])([H:202])[H:203])([H:204])[H:205])([H:206])[C@:110]([O:111][H:207])([H:208])[C@:112]2([O:113][H:209])[H:210]):[C:114]:1[H:211])([H:212])[H:213]>>[C:1]([C:2]([C:3]([H:115])([H:116])[H:117])([C:4]([O:5][P:6](=[O:7])([O:8][H:118])[O:9][P:10](=[O:11])([O:12][H:119])[O:13][C:14]([C@@:15]1([H:120])[O:16][C@:17]([N:18]2:[C:19]([H:121]):[N:20]:[C:21]3:[C:22]([N:23]([H:122])[H:123]):[N:24]:[C:25]([H:124]):[N:26]:[C:27]:2:3)([H:125])[C@@:28]([O:29][H:126])([H:127])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:128])[O:35][H:129])[H:130])([H:131])[H:132])([H:133])[H:134])[C@@:36]([O:37][H:135])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:65]([C:64]([C:63]([C:62]([C:61]([C:60]([C:59]([C:58]([C:57]([C:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:182])([H:183])[H:184])([H:180])[H:181])([H:178])[H:179])([H:176])[H:177])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])([H:156])[H:157])([H:154])[H:155])([H:152])[H:153])=[O:66])([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].[HH].[H][C:71]1([H:185])[C:70]([C:68]([N:67]([H:212])[H:213])=[O:69])=[C:114]([H:211])[N:74]([C@:75]2([H:188])[O:76][C@@:77]([C:78]([O:79][P:80](=[O:81])([O:82][H:189])[O:83][P:84](=[O:85])([O:86][H:190])[O:87][C:88]([C@@:89]3([H:191])[O:90][C@:91]([N:92]4:[C:93]([H:192]):[N:94]:[C:95]5:[C:96]([N:97]([H:193])[H:194]):[N:98]:[C:99]([H:195]):[N:100]:[C:101]:4:5)([H:196])[C@@:102]([O:103][P:104](=[O:105])([O:106][H:197])[O:107][H:198])([H:199])[C@@:108]3([O:109][H:200])[H:201])([H:202])[H:203])([H:204])[H:205])([H:206])[C@:110]([O:111][H:207])([H:208])[C@:112]2([O:113][H:209])[H:210])[C:73]([H:187])=[C:72]1[H:186]