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:21]([C:20]([C:19]([H:108])([H:109])[H:110])([H:106])[H:107])=[O:22])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][N:10]([C:8]([C@@:6]([C:2]([C:1]([H:130])([H:131])[H:132])([C:3]([H:111])([H:112])[H:113])[C:4]([O:5][H:114])([H:115])[H:116])([O:7][H:117])[H:129])=[O:9])[C:11]([C:12]([C:13](=[O:14])[N:15]([C:16]([C:17]([S:18][H:118])([H:119])[H:120])([H:121])[H:122])[H:123])([H:124])[H:125])([H:126])[H:127]>>[C:1]([C:2]([C:3]([H:111])([H:112])[H:113])([C:4]([O:5][H:114])([H:115])[H:116])[C@@:6]([O:7][H:117])([C:8](=[O:9])[N:10]([C:11]([C:12]([C:13](=[O:14])[N:15]([C:16]([C:17]([S:18][H:118])([H:119])[H:120])([H:121])[H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[C:21]([C:20]([C:19]([H:108])([H:109])[H:110])([H:106])[H:107])=[O:22])[H:129])([H:130])([H:131])[H:132]
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-E545 - 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].[#6:69]-[#7:70](-[H])-[#6:71]>>[#6:1]-[#6:2](=[#8:3])-[#7:70](-[#6:69])-[#6:71]
EVODEX.1-C32 - 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]-[#6:14])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#7:83]>>[#6:14]-[#7:83]
EVODEX.1-N349 - 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])=[#8:3])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#7:70](-[#6:69])-[#6:71]>>[#6:1]-[#6:2](=[#8:3])-[#7:70](-[#6:69])-[#6:71]
EVODEX.1-Em445 - Reaction Operator Em
[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#7:70](-[#6:69])-[#6:71]>>[#6:1]-[#6:2](=[#8:3])-[#7:70](-[#6:69])-[#6:71]
EVODEX.1-Nm398 - Reaction Operator Nm
[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#7:70](-[#6:69])-[#6:71]>>[#6:1]-[#6:2](=[#8:3])-[#7:70](-[#6:69])-[#6:71]
Source Full Reactions
EVODEX.1-R2121
[C:19]([C:20]([C:21](=[O:22])[S:23][C:24]([C:25]([N:26]([C:27](=[O:28])[C:29]([C:30]([N:31]([C:32](=[O:33])[C@:34]([O:35][H:71])([C:36]([C:37]([H:72])([H:73])[H:74])([C:38]([H:75])([H:76])[H:77])[C:39]([O:40][P:41](=[O:42])([O:43][H:78])[O:44][P:45](=[O:46])([O:47][H:79])[O:48][C:49]([C@@:50]1([H:80])[O:51][C@:52]([N:53]2:[C:54]([H:81]):[N:55]:[C:56]3:[C:57]([N:58]([H:82])[H:83]):[N:59]:[C:60]([H:84]):[N:61]:[C:62]:2:3)([H:85])[C@@:63]([O:64][H:86])([H:87])[C@@:65]1([O:66][P:67](=[O:68])([O:69][H:88])[O:70][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][N:10]([C:8]([C@@:6]([C:2]([C:1]([H:130])([H:131])[H:132])([C:3]([H:111])([H:112])[H:113])[C:4]([O:5][H:114])([H:115])[H:116])([O:7][H:117])[H:129])=[O:9])[C:11]([C:12]([C:13](=[O:14])[N:15]([C:16]([C:17]([S:18][H:118])([H:119])[H:120])([H:121])[H:122])[H:123])([H:124])[H:125])([H:126])[H:127]>>[C:1]([C:2]([C:3]([H:111])([H:112])[H:113])([C:4]([O:5][H:114])([H:115])[H:116])[C@@:6]([O:7][H:117])([C:8](=[O:9])[N:10]([C:11]([C:12]([C:13](=[O:14])[N:15]([C:16]([C:17]([S:18][H:118])([H:119])[H:120])([H:121])[H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[C:21]([C:20]([C:19]([H:108])([H:109])[H:110])([H:106])[H:107])=[O:22])[H:129])([H:130])([H:131])[H:132].[H][S:23][C:24]([C:25]([N:26]([C:27](=[O:28])[C:29]([C:30]([N:31]([C:32](=[O:33])[C@:34]([O:35][H:71])([C:36]([C:37]([H:72])([H:73])[H:74])([C:38]([H:75])([H:76])[H:77])[C:39]([O:40][P:41](=[O:42])([O:43][H:78])[O:44][P:45](=[O:46])([O:47][H:79])[O:48][C:49]([C@@:50]1([H:80])[O:51][C@:52]([N:53]2:[C:54]([H:81]):[N:55]:[C:56]3:[C:57]([N:58]([H:82])[H:83]):[N:59]:[C:60]([H:84]):[N:61]:[C:62]:2:3)([H:85])[C@@:63]([O:64][H:86])([H:87])[C@@:65]1([O:66][P:67](=[O:68])([O:69][H:88])[O:70][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]