EVODEX.1-P2186 - 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:2]([C:1]([H])([H:99])[H:100])=[O:3])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[O:53]=[C:54]([O:55][H:102])[C:56]([C:57]([C:58]([C:59](=[O:60])[C:61](=[O:62])[O:63][H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109].[H][O:52][H:110]>>[H][O:60][C:59]([C:1]([C:2](=[O:3])[O:52][H:110])([H:99])[H:100])([C:58]([C:57]([C:56]([C:54](=[O:53])[O:55][H:102])([H:108])[H:109])([H:106])[H:107])([H:104])[H:105])[C:61](=[O:62])[O:63][H:103]

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-E552 - Reaction Operator E

[#6:1](-[#6:2](=[#8:3])-[#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:98])(-[H:99])-[H].[#8:53]=[#6:54]-[#6:56](=[#8:57])-[#6:58].[#8:52](-[H:106])-[H]>>[#6:1](-[#6:2](=[#8:3])-[#8:52]-[H:106])(-[#6@:56](-[#6:54]=[#8:53])(-[#8:57]-[H])-[#6:58])(-[H:98])-[H:99]

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-N433 - 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]-[#6:2](-[#6:1](-[H])(-[H:97])-[H:98])=[#8:3])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#6:54]-[#6:56](=[#8:57])-[#6:58].[H]-[#8:52]-[H:105]>>[H]-[#8:57]-[#6:56](-[#6:1](-[#6:2](=[#8:3])-[#8:52]-[H:105])(-[H:97])-[H:98])(-[#6:54])-[#6:58]

EVODEX.1-Em480 - Reaction Operator Em

[#6]-[#16]-[#6:2](-[#6:1]-[H])=[#8:3].[#8:53]=[#6:54]-[#6:56](=[#8:57])-[#6:58].[H]-[#8:52]>>[H]-[#8:57]-[#6:56](-[#6:1]-[#6:2](=[#8:3])-[#8:52])(-[#6:54]=[#8:53])-[#6:58]

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-Nm431 - Reaction Operator Nm

[#6]-[#16]-[#6:2](-[#6:1]-[H])=[#8:3].[#6:54]-[#6:56](=[#8:57])-[#6:58].[H]-[#8:52]>>[H]-[#8:57]-[#6:56](-[#6:1]-[#6:2](=[#8:3])-[#8:52])(-[#6:54])-[#6:58]

Source Full Reactions

EVODEX.1-R2927

[H][C:1]([C:2](=[O:3])[S:4][C:5]([C:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]([O:16][H:64])([C:17]([C:18]([H:65])([H:66])[H:67])([C:19]([H:68])([H:69])[H:70])[C:20]([O:21][P:22](=[O:23])([O:24][H:71])[O:25][P:26](=[O:27])([O:28][H:72])[O:29][C:30]([C@@:31]1([H:73])[O:32][C@:33]([N:34]2:[C:35]([H:74]):[N:36]:[C:37]3:[C:38]([N:39]([H:75])[H:76]):[N:40]:[C:41]([H:77]):[N:42]:[C:43]:2:3)([H:78])[C@@:44]([O:45][H:79])([H:80])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:81])[O:51][H:82])[H:83])([H:84])[H:85])([H:86])[H:87])[H:88])[H:89])([H:90])[H:91])([H:92])[H:93])[H:94])([H:95])[H:96])([H:97])[H:98])([H:99])[H:100].[O:53]=[C:54]([O:55][H:102])[C:56]([C:57]([C:58]([C:59](=[O:60])[C:61](=[O:62])[O:63][H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109].[H][O:52][H:110]>>[H][O:60][C:59]([C:1]([C:2](=[O:3])[O:52][H:110])([H:99])[H:100])([C:58]([C:57]([C:56]([C:54](=[O:53])[O:55][H:102])([H:108])[H:109])([H:106])[H:107])([H:104])[H:105])[C:61](=[O:62])[O:63][H:103].[H][S:4][C:5]([C:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]([O:16][H:64])([C:17]([C:18]([H:65])([H:66])[H:67])([C:19]([H:68])([H:69])[H:70])[C:20]([O:21][P:22](=[O:23])([O:24][H:71])[O:25][P:26](=[O:27])([O:28][H:72])[O:29][C:30]([C@@:31]1([H:73])[O:32][C@:33]([N:34]2:[C:35]([H:74]):[N:36]:[C:37]3:[C:38]([N:39]([H:75])[H:76]):[N:40]:[C:41]([H:77]):[N:42]:[C:43]:2:3)([H:78])[C@@:44]([O:45][H:79])([H:80])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:81])[O:51][H:82])[H:83])([H:84])[H:85])([H:86])[H:87])[H:88])[H:89])([H:90])[H:91])([H:92])[H:93])[H:94])([H:95])[H:96])([H:97])[H:98]