EVODEX.1-P754 - 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:23]([C:22]([C:21]([C:20]([C:19]([C:18]([C:17]([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:246])([H:247])[H:248])([H:244])[H:245])([H:242])[H:243])([H:240])[H:241])([H:238])[H:239])([H:236])[H:237])([H:234])[H:235])([H:232])[H:233])([H:230])[H:231])([H:228])[H:229])([H:226])[H:227])([H:224])[H:225])([H:222])[H:223])([H:220])[H:221])([H:218])[H:219])([H:216])[H:217])([H:214])[H:215])([H:212])[H:213])([H:210])[H:211])([H:208])[H:209])([H:206])[H:207])([H:204])[H:205])=[O:24])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[H][C:23]([H])([C:22]([C:21]([C:20]([C:19]([C:18]([C:17]([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:246])([H:247])[H:248])([H:244])[H:245])([H:242])[H:243])([H:240])[H:241])([H:238])[H:239])([H:236])[H:237])([H:234])[H:235])([H:232])[H:233])([H:230])[H:231])([H:228])[H:229])([H:226])[H:227])([H:224])[H:225])([H:222])[H:223])([H:220])[H:221])([H:218])[H:219])([H:216])[H:217])([H:214])[H:215])([H:212])[H:213])([H:210])[H:211])([H:208])[H:209])([H:206])[H:207])([H:204])[H:205])[O:24][H]

Derived Operators

EVODEX.1-F47 - Elemental Balance

P	-3
O	-16
C	-21
S	-1
N	-7
H	-32

EVODEX.1-M211 - Mass Difference

-763.0841599999999

EVODEX.1-E534 - Reaction Operator E

[#6:27]-[#6:28](=[#8:29])-[#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]>>[#6:27]-[#6:28](-[#8:29]-[H])(-[H])-[H]

EVODEX.1-C235 - 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]-[#6:17]=[#8:18])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#6:17](-[H])-[#8:18]-[H]

EVODEX.1-N219 - 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]-[#6:17](-[#6:15])=[#8:18])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#6:17](-[H])(-[#6:15])-[#8:18]-[H]

EVODEX.1-Em310 - Reaction Operator Em

[#6]-[#16]-[#6:17](-[#6:15])=[#8:18]>>[H]-[#6:17](-[H])(-[#6:15])-[#8:18]-[H]

EVODEX.1-Cm217 - Reaction Operator Cm

[#16]-[#6:17]=[#8:18]>>[H]-[#6:17](-[H])-[#8:18]-[H]

EVODEX.1-Nm303 - Reaction Operator Nm

[#6]-[#16]-[#6:17](-[#6:15])=[#8:18]>>[H]-[#6:17](-[H])(-[#6:15])-[#8:18]-[H]

Source Full Reactions

EVODEX.1-R717

[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]([C:17]([C:18]([C:19]([C:20]([C:21]([C:22]([C:23](=[O:24])[S:25][C:26]([C:27]([N:28]([C:29](=[O:30])[C:31]([C:32]([N:33]([C:34](=[O:35])[C@:36]([O:37][H:169])([C:38]([C:39]([H:170])([H:171])[H:172])([C:40]([H:173])([H:174])[H:175])[C:41]([O:42][P:43](=[O:44])([O:45][H:176])[O:46][P:47](=[O:48])([O:49][H:177])[O:50][C:51]([C@@:52]1([H:178])[O:53][C@:54]([N:55]2:[C:56]([H:179]):[N:57]:[C:58]3:[C:59]([N:60]([H:180])[H:181]):[N:61]:[C:62]([H:182]):[N:63]:[C:64]:2:3)([H:183])[C@@:65]([O:66][H:184])([H:185])[C@@:67]1([O:68][P:69](=[O:70])([O:71][H:186])[O:72][H:187])[H:188])([H:189])[H:190])([H:191])[H:192])[H:193])[H:194])([H:195])[H:196])([H:197])[H:198])[H:199])([H:200])[H:201])([H:202])[H:203])([H:204])[H:205])([H:206])[H:207])([H:208])[H:209])([H:210])[H:211])([H:212])[H:213])([H:214])[H:215])([H:216])[H:217])([H:218])[H:219])([H:220])[H:221])([H:222])[H:223])([H:224])[H:225])([H:226])[H:227])([H:228])[H:229])([H:230])[H:231])([H:232])[H:233])([H:234])[H:235])([H:236])[H:237])([H:238])[H:239])([H:240])[H:241])([H:242])[H:243])([H:244])[H:245])([H:246])([H:247])[H:248].[HH].[HH].[H][C:168]1([H:275])[C:124]([C:122]([N:121]([H:277])[H:278])=[O:123])=[C:125]([H:249])[N:126]([C@:127]2([H:250])[O:128][C@@:129]([C:130]([O:131][P:132](=[O:133])([O:134][H:251])[O:135][P:136](=[O:137])([O:138][H:252])[O:139][C:140]([C@@:141]3([H:253])[O:142][C@:143]([N:144]4:[C:145]([H:254]):[N:146]:[C:147]5:[C:148]([N:149]([H:255])[H:256]):[N:150]:[C:151]([H:257]):[N:152]:[C:153]:4:5)([H:258])[C@@:154]([O:155][P:156](=[O:157])([O:158][H:259])[O:159][H:260])([H:261])[C@@:160]3([O:161][H:262])[H:263])([H:264])[H:265])([H:266])[H:267])([H:268])[C@:162]([O:163][H:269])([H:270])[C@:164]2([O:165][H:271])[H:272])[C:166]([H:273])=[C:167]1[H:274].[H][C:120]1([H:305])[C:76]([C:74]([N:73]([H:307])[H:308])=[O:75])=[C:77]([H:279])[N:78]([C@:79]2([H:280])[O:80][C@@:81]([C:82]([O:83][P:84](=[O:85])([O:86][H:281])[O:87][P:88](=[O:89])([O:90][H:282])[O:91][C:92]([C@@:93]3([H:283])[O:94][C@:95]([N:96]4:[C:97]([H:284]):[N:98]:[C:99]5:[C:100]([N:101]([H:285])[H:286]):[N:102]:[C:103]([H:287]):[N:104]:[C:105]:4:5)([H:288])[C@@:106]([O:107][P:108](=[O:109])([O:110][H:289])[O:111][H:290])([H:291])[C@@:112]3([O:113][H:292])[H:293])([H:294])[H:295])([H:296])[H:297])([H:298])[C@:114]([O:115][H:299])([H:300])[C@:116]2([O:117][H:301])[H:302])[C:118]([H:303])=[C:119]1[H:304]>>[H][C:23]([H])([C:22]([C:21]([C:20]([C:19]([C:18]([C:17]([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:246])([H:247])[H:248])([H:244])[H:245])([H:242])[H:243])([H:240])[H:241])([H:238])[H:239])([H:236])[H:237])([H:234])[H:235])([H:232])[H:233])([H:230])[H:231])([H:228])[H:229])([H:226])[H:227])([H:224])[H:225])([H:222])[H:223])([H:220])[H:221])([H:218])[H:219])([H:216])[H:217])([H:214])[H:215])([H:212])[H:213])([H:210])[H:211])([H:208])[H:209])([H:206])[H:207])([H:204])[H:205])[O:24][H].[N:121]([C:122](=[O:123])[C:124]1:[C:125]([H:249]):[N+:126]([C@:127]2([H:250])[O:128][C@@:129]([C:130]([O:131][P:132](=[O:133])([O:134][H:251])[O:135][P:136](=[O:137])([O:138][H:252])[O:139][C:140]([C@@:141]3([H:253])[O:142][C@:143]([N:144]4:[C:145]([H:254]):[N:146]:[C:147]5:[C:148]([N:149]([H:255])[H:256]):[N:150]:[C:151]([H:257]):[N:152]:[C:153]:4:5)([H:258])[C@@:154]([O:155][P:156](=[O:157])([O:158][H:259])[O:159][H:260])([H:261])[C@@:160]3([O:161][H:262])[H:263])([H:264])[H:265])([H:266])[H:267])([H:268])[C@:162]([O:163][H:269])([H:270])[C@:164]2([O:165][H:271])[H:272]):[C:166]([H:273]):[C:167]([H:274]):[C:168]:1[H:275])([H:277])[H:278].[N:73]([C:74](=[O:75])[C:76]1:[C:77]([H:279]):[N+:78]([C@:79]2([H:280])[O:80][C@@:81]([C:82]([O:83][P:84](=[O:85])([O:86][H:281])[O:87][P:88](=[O:89])([O:90][H:282])[O:91][C:92]([C@@:93]3([H:283])[O:94][C@:95]([N:96]4:[C:97]([H:284]):[N:98]:[C:99]5:[C:100]([N:101]([H:285])[H:286]):[N:102]:[C:103]([H:287]):[N:104]:[C:105]:4:5)([H:288])[C@@:106]([O:107][P:108](=[O:109])([O:110][H:289])[O:111][H:290])([H:291])[C@@:112]3([O:113][H:292])[H:293])([H:294])[H:295])([H:296])[H:297])([H:298])[C@:114]([O:115][H:299])([H:300])[C@:116]2([O:117][H:301])[H:302]):[C:118]([H:303]):[C:119]([H:304]):[C:120]:1[H:305])([H:307])[H:308].[H][S:25][C:26]([C:27]([N:28]([C:29](=[O:30])[C:31]([C:32]([N:33]([C:34](=[O:35])[C@:36]([O:37][H:169])([C:38]([C:39]([H:170])([H:171])[H:172])([C:40]([H:173])([H:174])[H:175])[C:41]([O:42][P:43](=[O:44])([O:45][H:176])[O:46][P:47](=[O:48])([O:49][H:177])[O:50][C:51]([C@@:52]1([H:178])[O:53][C@:54]([N:55]2:[C:56]([H:179]):[N:57]:[C:58]3:[C:59]([N:60]([H:180])[H:181]):[N:61]:[C:62]([H:182]):[N:63]:[C:64]:2:3)([H:183])[C@@:65]([O:66][H:184])([H:185])[C@@:67]1([O:68][P:69](=[O:70])([O:71][H:186])[O:72][H:187])[H:188])([H:189])[H:190])([H:191])[H:192])[H:193])[H:194])([H:195])[H:196])([H:197])[H:198])[H:199])([H:200])[H:201])([H:202])[H:203]