EVODEX.1-P2210 - 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:14]([C:13]([H])([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:133])([H:134])[H:135])([H:131])[H:132])([H:129])[H:130])([H:127])[H:128])([H:125])[H:126])([H:123])[H:124])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([H:115])[H:116])([H:113])[H:114])([H:111])[H:112])[H:109])=[O:15])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[O:65]=[C:66]([O:67][H:136])[C:68]([C:69](=[O:70])[C:71](=[O:72])[O:73][H:137])([H:138])[H:139].[H][O:64][H:140]>>[H][O:70][C@:69]([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:133])([H:134])[H:135])([H:131])[H:132])([H:129])[H:130])([H:127])[H:128])([H:125])[H:126])([H:123])[H:124])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([H:115])[H:116])([H:113])[H:114])([H:111])[H:112])([C:14](=[O:15])[O:64][H:140])[H:109])([C:68]([C:66](=[O:65])[O:67][H:136])([H:138])[H:139])[C:71](=[O:72])[O:73][H:137]

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-E554 - Reaction Operator E

[#6:3]-[#6:4](-[#6:5](=[#8:6])-[#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])(-[H:100])-[H].[#6:59]-[#6:60](=[#8:61])-[#6:62]=[#8:63].[#8:55](-[H:113])-[H]>>[#6:3]-[#6:4](-[#6:5](=[#8:6])-[#8:55]-[H:113])(-[#6:60](-[#6:59])(-[#8:61]-[H])-[#6:62]=[#8:63])-[H:100]

EVODEX.1-C119 - 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]-[#6:10]-[#6:9]-[H])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#6:66]=[#8:67].[H]-[#8:60]>>[H]-[#8:67]-[#6@:66]-[#6@:9]-[#6:10]-[#8:60]

EVODEX.1-N439 - 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]-[#6:10](-[#6:9](-[H])(-[#6:8])-[H:106])=[#8:11])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#6:65]-[#6:66](=[#8:67])-[#6:68].[H]-[#8:60]-[H:131]>>[H]-[#8:67]-[#6@:66](-[#6@:9](-[#6:8])(-[#6:10](=[#8:11])-[#8:60]-[H:131])-[H:106])(-[#6:65])-[#6:68]

EVODEX.1-Em486 - Reaction Operator Em

[#6]-[#16]-[#6:10](-[#6:9](-[H])-[#6:8])=[#8:11].[#6:65]-[#6:66](=[#8:67])-[#6:68]=[#8:69].[H]-[#8:60]>>[H]-[#8:67]-[#6:66](-[#6:9](-[#6:8])-[#6:10](=[#8:11])-[#8:60])(-[#6:65])-[#6:68]=[#8:69]

EVODEX.1-Cm143 - Reaction Operator Cm

[#16]-[#6:10]-[#6:9]-[H].[#6:66]=[#8:67].[H]-[#8:60]>>[H]-[#8:67]-[#6:66]-[#6:9]-[#6:10]-[#8:60]

EVODEX.1-Nm437 - Reaction Operator Nm

[#6]-[#16]-[#6:10](-[#6:9](-[H])-[#6:8])=[#8:11].[#6:65]-[#6:66](=[#8:67])-[#6:68].[H]-[#8:60]>>[H]-[#8:67]-[#6:66](-[#6:9](-[#6:8])-[#6:10](=[#8:11])-[#8:60])(-[#6:65])-[#6:68]

Source Full Reactions

EVODEX.1-R2943

[H][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:133])([H:134])[H:135])([H:131])[H:132])([H:129])[H:130])([H:127])[H:128])([H:125])[H:126])([H:123])[H:124])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([H:115])[H:116])([H:113])[H:114])([H:111])[H:112])([C:14](=[O:15])[S:16][C:17]([C:18]([N:19]([C:20](=[O:21])[C:22]([C:23]([N:24]([C:25](=[O:26])[C@:27]([O:28][H:74])([C:29]([C:30]([H:75])([H:76])[H:77])([C:31]([H:78])([H:79])[H:80])[C:32]([O:33][P:34](=[O:35])([O:36][H:81])[O:37][P:38](=[O:39])([O:40][H:82])[O:41][C:42]([C@@:43]1([H:83])[O:44][C@:45]([N:46]2:[C:47]([H:84]):[N:48]:[C:49]3:[C:50]([N:51]([H:85])[H:86]):[N:52]:[C:53]([H:87]):[N:54]:[C:55]:2:3)([H:88])[C@@:56]([O:57][H:89])([H:90])[C@@:58]1([O:59][P:60](=[O:61])([O:62][H:91])[O:63][H:92])[H:93])([H:94])[H:95])([H:96])[H:97])[H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[H:109].[O:65]=[C:66]([O:67][H:136])[C:68]([C:69](=[O:70])[C:71](=[O:72])[O:73][H:137])([H:138])[H:139].[H][O:64][H:140]>>[H][O:70][C@:69]([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:133])([H:134])[H:135])([H:131])[H:132])([H:129])[H:130])([H:127])[H:128])([H:125])[H:126])([H:123])[H:124])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([H:115])[H:116])([H:113])[H:114])([H:111])[H:112])([C:14](=[O:15])[O:64][H:140])[H:109])([C:68]([C:66](=[O:65])[O:67][H:136])([H:138])[H:139])[C:71](=[O:72])[O:73][H:137].[H][S:16][C:17]([C:18]([N:19]([C:20](=[O:21])[C:22]([C:23]([N:24]([C:25](=[O:26])[C@:27]([O:28][H:74])([C:29]([C:30]([H:75])([H:76])[H:77])([C:31]([H:78])([H:79])[H:80])[C:32]([O:33][P:34](=[O:35])([O:36][H:81])[O:37][P:38](=[O:39])([O:40][H:82])[O:41][C:42]([C@@:43]1([H:83])[O:44][C@:45]([N:46]2:[C:47]([H:84]):[N:48]:[C:49]3:[C:50]([N:51]([H:85])[H:86]):[N:52]:[C:53]([H:87]):[N:54]:[C:55]:2:3)([H:88])[C@@:56]([O:57][H:89])([H:90])[C@@:58]1([O:59][P:60](=[O:61])([O:62][H:91])[O:63][H:92])[H:93])([H:94])[H:95])([H:96])[H:97])[H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:104])([H:105])[H:106])([H:107])[H:108]