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:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:117])([H:118])[H:119])([H:115])[H:116])([H:113])[H:114])([H:111])[H:112])([H:109])[H:110])([H:107])[H:108])([H:105])[H:106])=[O:9])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:69][C:67]([C@:65]([C:64]([C:63]([C:62]([N:61]([C:59](=[N:58][H:133])[N:60]([H:120])[H:121])[H:132])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])([N:66]([H:122])[H:123])[H:125])=[O:68]>>[C:67](=[O:68])=[O:69].[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8](=[O:9])[C@:65]([C:64]([C:63]([C:62]([N:61]([C:59](=[N:58][H:133])[N:60]([H:120])[H:121])[H:132])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])([N:66]([H:122])[H:123])[H:125])([H:105])[H:106])([H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])([H:118])[H:119]
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-E551 - Reaction Operator E
[#6:11]-[#6:12](=[#8:13])-[#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].[#7:62]-[#6@@:63](-[#6:64])(-[#6:66](=[#8:67])-[#8:68]-[H])-[H:131]>>[#6:66](=[#8:67])=[#8:68].[#6:11]-[#6:12](=[#8:13])-[#6:63](-[#7:62])(-[#6:64])-[H:131]
EVODEX.1-C117 - 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]-[#6:12])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:68]-[#6:66]-[#6@@:63]>>[#6:66]=[#8:68].[#6:12]-[#6:63]
EVODEX.1-N377 - 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]-[#6:12](-[#6:11])=[#8:13])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:68]-[#6:66](-[#6@@:63](-[#7:62])(-[#6:64])-[H:131])=[#8:67]>>[#6:66](=[#8:67])=[#8:68].[#6:11]-[#6:12](=[#8:13])-[#6:63](-[#7:62])(-[#6:64])-[H:131]
EVODEX.1-Em459 - Reaction Operator Em
[#6]-[#16]-[#6:12](-[#6:11])=[#8:13].[H]-[#8:68]-[#6:66](-[#6:63](-[#7:62])-[#6:64])=[#8:67]>>[#6:66](=[#8:67])=[#8:68].[#6:11]-[#6:12](=[#8:13])-[#6:63](-[#7:62])-[#6:64]
EVODEX.1-Cm140 - Reaction Operator Cm
[#16]-[#6:12].[H]-[#8:68]-[#6:66]-[#6:63]>>[#6:66]=[#8:68].[#6:12]-[#6:63]
EVODEX.1-Nm412 - Reaction Operator Nm
[#6]-[#16]-[#6:12](-[#6:11])=[#8:13].[H]-[#8:68]-[#6:66](-[#6:63](-[#7:62])-[#6:64])=[#8:67]>>[#6:66](=[#8:67])=[#8:68].[#6:11]-[#6:12](=[#8:13])-[#6:63](-[#7:62])-[#6:64]
Source Full Reactions
EVODEX.1-R2362
[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8](=[O:9])[S:10][C:11]([C:12]([N:13]([C:14](=[O:15])[C:16]([C:17]([N:18]([C:19](=[O:20])[C@:21]([O:22][H:70])([C:23]([C:24]([H:71])([H:72])[H:73])([C:25]([H:74])([H:75])[H:76])[C:26]([O:27][P:28](=[O:29])([O:30][H:77])[O:31][P:32](=[O:33])([O:34][H:78])[O:35][C:36]([C@@:37]1([H:79])[O:38][C@:39]([N:40]2:[C:41]([H:80]):[N:42]:[C:43]3:[C:44]([N:45]([H:81])[H:82]):[N:46]:[C:47]([H:83]):[N:48]:[C:49]:2:3)([H:84])[C@@:50]([O:51][H:85])([H:86])[C@@:52]1([O:53][P:54](=[O:55])([O:56][H:87])[O:57][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])([H:101])[H:102])([H:103])[H:104])([H:105])[H:106])([H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])([H:118])[H:119].[H][O:69][C:67]([C@:65]([C:64]([C:63]([C:62]([N:61]([C:59](=[N:58][H:133])[N:60]([H:120])[H:121])[H:132])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])([N:66]([H:122])[H:123])[H:125])=[O:68]>>[C:67](=[O:68])=[O:69].[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8](=[O:9])[C@:65]([C:64]([C:63]([C:62]([N:61]([C:59](=[N:58][H:133])[N:60]([H:120])[H:121])[H:132])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])([N:66]([H:122])[H:123])[H:125])([H:105])[H:106])([H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])([H:118])[H:119].[H][S:10][C:11]([C:12]([N:13]([C:14](=[O:15])[C:16]([C:17]([N:18]([C:19](=[O:20])[C@:21]([O:22][H:70])([C:23]([C:24]([H:71])([H:72])[H:73])([C:25]([H:74])([H:75])[H:76])[C:26]([O:27][P:28](=[O:29])([O:30][H:77])[O:31][P:32](=[O:33])([O:34][H:78])[O:35][C:36]([C@@:37]1([H:79])[O:38][C@:39]([N:40]2:[C:41]([H:80]):[N:42]:[C:43]3:[C:44]([N:45]([H:81])[H:82]):[N:46]:[C:47]([H:83]):[N:48]:[C:49]:2:3)([H:84])[C@@:50]([O:51][H:85])([H:86])[C@@:52]1([O:53][P:54](=[O:55])([O:56][H:87])[O:57][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])([H:101])[H:102])([H:103])[H:104]