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:49](=[O:50])[C@@:51]([O:52][H:111])([C:53]([C:54](=[O:55])[O:56][H:112])([H:113])[H:114])[H:115])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[N:57]([C:58]1:[N:59]:[C:60]2:[C:61](:[N:62]:[C:63]([H:130]):[N:64]:2[C@:65]2([H:131])[O:66][C@@:67]([C:68]([O:69][P:70](=[O:71])([O:72][H:132])[O:73][P:74](=[O:75])([O:76][H:133])[O:77][H:134])([H:135])[H:136])([H:137])[C@:78]([O:79][H:138])([H:139])[C@:80]2([O:81][H:140])[H:141]):[C:82](=[O:83]):[N:84]:1[H:142])([H:143])[H:144]>>[C:49](=[O:50])([C@@:51]([O:52][H:111])([C:53]([C:54](=[O:55])[O:56][H:112])([H:113])[H:114])[H:115])[O:76][H:133].[H]OP(=O)(O[H])O[P:74]([O:73][P:70]([O:69][C:68]([C@@:67]1([H:137])[O:66][C@:65]([N:64]2:[C:60]3:[N:59]:[C:58]([N:57]([H:143])[H:144]):[N:84]([H:142]):[C:82](=[O:83]):[C:61]:3:[N:62]:[C:63]:2[H:130])([H:131])[C@@:80]([O:81][H:140])([H:141])[C@@:78]1([O:79][H:138])[H:139])([H:135])[H:136])(=[O:71])[O:72][H:132])(=[O:75])[O:77][H:134]
Derived Operators
EVODEX.1-F341 - Elemental Balance
| P | -2 |
| O | -12 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -33 |
EVODEX.1-M148 - Mass Difference
-669.1385899999999
EVODEX.1-E1129 - Reaction Operator E
[#6](-[#6](-[#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])-[#6@@](-[#8]-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](-[#16]-[#6:49](=[#8:50])-[#6@:51])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:75]-[#15:76](=[#8:77])(-[#8:78]-[H:133])-[#8:79]>>[#6:49](=[#8:50])(-[#6@:51])-[#8:78]-[H:133].[#8:75]-[#15:76](=[#8:77])(-[#8:79])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H]
EVODEX.1-C780 - 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]-[#6:49])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.([#15:74]-[#8:76].[#6@:78]-[#6@:80])>>[#6:49]-[#8:76].([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:74].[#6@@:80]-[#6@@:78])
EVODEX.1-N991 - 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]-[#6:49](=[#8:50])-[#6@@:51])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.([#8:73]-[#15:74](=[#8:75])(-[#8:76]-[H:133])-[#8:77].[#8:79]-[#6@@:78](-[#6@@:67])(-[H:139])-[#6@:80](-[#6@:65])(-[#8:81])-[H:141])>>[#6:49](=[#8:50])(-[#6@@:51])-[#8:76]-[H:133].([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:77].[#8:81]-[#6@:80](-[#6@:65])(-[H:141])-[#6@@:78](-[#6@@:67])(-[#8:79])-[H:139])
EVODEX.1-Em140 - Reaction Operator Em
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[#8:80]-[#15:81](=[#8:82])(-[#8:83])-[#8:84]>>[#6:49](=[#8:50])(-[#6:51])-[#8:83].[#15]-[#8]-[#15:81](-[#8:80])(=[#8:82])-[#8:84]
EVODEX.1-Nm173 - Reaction Operator Nm
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[#8:80]-[#15:81](=[#8:82])(-[#8:83])-[#8:84]>>[#6:49](=[#8:50])(-[#6:51])-[#8:83].[#15]-[#8]-[#15:81](-[#8:80])(=[#8:82])-[#8:84]
Source Full Reactions
EVODEX.1-R7444
[C:1]([C:2]([C:3]([H:90])([H:91])[H:92])([C:4]([O:5][P:6](=[O:7])([O:8][H:93])[O:9][P:10](=[O:11])([O:12][H:94])[O:13][C:14]([C@@:15]1([H:95])[O:16][C@:17]([N:18]2:[C:19]([H:96]):[N:20]:[C:21]3:[C:22]([N:23]([H:97])[H:98]):[N:24]:[C:25]([H:99]):[N:26]:[C:27]:2:3)([H:100])[C@@:28]([O:29][H:101])([H:102])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:103])[O:35][H:104])[H:105])([H:106])[H:107])([H:108])[H:109])[C@@:36]([O:37][H:110])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:49](=[O:50])[C@@:51]([O:52][H:111])([C:53]([C:54](=[O:55])[O:56][H:112])([H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119])[H:120])([H:121])[H:122])([H:123])[H:124])[H:125])[H:126])([H:127])([H:128])[H:129].[N:57]([C:58]1:[N:59]:[C:60]2:[C:61](:[N:62]:[C:63]([H:130]):[N:64]:2[C@:65]2([H:131])[O:66][C@@:67]([C:68]([O:69][P:70](=[O:71])([O:72][H:132])[O:73][P:74](=[O:75])([O:76][H:133])[O:77][H:134])([H:135])[H:136])([H:137])[C@:78]([O:79][H:138])([H:139])[C@:80]2([O:81][H:140])[H:141]):[C:82](=[O:83]):[N:84]:1[H:142])([H:143])[H:144].[H][O:87][P:86](=[O:85])([O:88][H:146])[O:89][H:147]>>[C:49](=[O:50])([C@@:51]([O:52][H:111])([C:53]([C:54](=[O:55])[O:56][H:112])([H:113])[H:114])[H:115])[O:76][H:133].[H][S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:127])([H:128])[H:129])([C:3]([H:90])([H:91])[H:92])[C:4]([O:5][P:6](=[O:7])([O:8][H:93])[O:9][P:10](=[O:11])([O:12][H:94])[O:13][C:14]([C@@:15]1([H:95])[O:16][C@:17]([N:18]2:[C:19]([H:96]):[N:20]:[C:21]3:[C:22]([N:23]([H:97])[H:98]):[N:24]:[C:25]([H:99]):[N:26]:[C:27]:2:3)([H:100])[C@@:28]([O:29][H:101])([H:102])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:103])[O:35][H:104])[H:105])([H:106])[H:107])([H:108])[H:109])([O:37][H:110])[H:126])=[O:39])[H:125])([H:123])[H:124])([H:121])[H:122])=[O:44])[H:120])([H:118])[H:119])([H:116])[H:117].[N:57]([C:58]1:[N:59]:[C:60]2:[C:61](:[N:62]:[C:63]([H:130]):[N:64]:2[C@:65]2([H:131])[O:66][C@@:67]([C:68]([O:69][P:70](=[O:71])([O:72][H:132])[O:73][P:74](=[O:75])([O:77][H:134])[O:87][P:86](=[O:85])([O:88][H:146])[O:89][H:147])([H:135])[H:136])([H:137])[C@:78]([O:79][H:138])([H:139])[C@:80]2([O:81][H:140])[H:141]):[C:82](=[O:83]):[N:84]:1[H:142])([H:143])[H:144]