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:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:131])([H:132])[H:133])([H:129])[H:130])([H:127])[H:128])([H:125])[H:126])([H:123])[H:124])=[O:7])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:77][H:138]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6](=[O:7])[O:77][H:138])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])([H:131])([H:132])[H:133]
Derived Operators
EVODEX.1-F386 - Elemental Balance
| P | -5 |
| O | -25 |
| C | -31 |
| S | -1 |
| N | -12 |
| H | -49 |
EVODEX.1-M384 - Mass Difference
-1176.1344699999995
EVODEX.1-E1186 - 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].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8:78]-[H:133])-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:49](=[#8:50])(-[#6@:51])-[#8:78]-[H:133]
EVODEX.1-C784 - 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.[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:78]>>[#6:49]-[#8:78]
EVODEX.1-N995 - 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.[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:78]-[H:135]>>[#6:49](=[#8:50])(-[#6:51])-[#8:78]-[H:135]
EVODEX.1-Em138 - Reaction Operator Em
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[#8]-[#15](=[#8])(-[#8])-[#8:78]>>[#6:49](=[#8:50])(-[#6:51])-[#8:78]
EVODEX.1-Nm171 - Reaction Operator Nm
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[#8]-[#15](=[#8])(-[#8])-[#8:78]>>[#6:49](=[#8:50])(-[#6:51])-[#8:78]
Source Full Reactions
EVODEX.1-R7289
[C:1]([C:2]([C:3]([C:4]([C:5]([C:6](=[O:7])[S:8][C:9]([C:10]([N:11]([C:12](=[O:13])[C:14]([C:15]([N:16]([C:17](=[O:18])[C@:19]([O:20][H:88])([C:21]([C:22]([H:89])([H:90])[H:91])([C:23]([H:92])([H:93])[H:94])[C:24]([O:25][P:26](=[O:27])([O:28][H:95])[O:29][P:30](=[O:31])([O:32][H:96])[O:33][C:34]([C@@:35]1([H:97])[O:36][C@:37]([N:38]2:[C:39]([H:98]):[N:40]:[C:41]3:[C:42]([N:43]([H:99])[H:100]):[N:44]:[C:45]([H:101]):[N:46]:[C:47]:2:3)([H:102])[C@@:48]([O:49][H:103])([H:104])[C@@:50]1([O:51][P:52](=[O:53])([O:54][H:105])[O:55][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:120])([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])([H:131])([H:132])[H:133].[N:56]([C:57]1:[N:58]:[C:59]([H:134]):[N:60]:[C:61]2:[C:62]:1:[N:63]:[C:64]([H:135]):[N:65]:2[C@:66]1([H:136])[O:67][C@@:68]([C:69]([O:70][P:71](=[O:72])([O:73][H:137])[O:74][P:75](=[O:76])([O:77][H:138])[O:78][H:139])([H:140])[H:141])([H:142])[C@:79]([O:80][H:143])([H:144])[C@:81]1([O:82][H:145])[H:146])([H:147])[H:148].[H][O:85][P:84](=[O:83])([O:86][H:150])[O:87][H:151]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6](=[O:7])[O:77][H:138])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])([H:131])([H:132])[H:133].[N:56]([C:57]1:[N:58]:[C:59]([H:134]):[N:60]:[C:61]2:[C:62]:1:[N:63]:[C:64]([H:135]):[N:65]:2[C@:66]1([H:136])[O:67][C@@:68]([C:69]([O:70][P:71](=[O:72])([O:73][H:137])[O:74][P:75](=[O:76])([O:78][H:139])[O:85][P:84](=[O:83])([O:86][H:150])[O:87][H:151])([H:140])[H:141])([H:142])[C@:79]([O:80][H:143])([H:144])[C@:81]1([O:82][H:145])[H:146])([H:147])[H:148].[H][S:8][C:9]([C:10]([N:11]([C:12](=[O:13])[C:14]([C:15]([N:16]([C:17](=[O:18])[C@:19]([O:20][H:88])([C:21]([C:22]([H:89])([H:90])[H:91])([C:23]([H:92])([H:93])[H:94])[C:24]([O:25][P:26](=[O:27])([O:28][H:95])[O:29][P:30](=[O:31])([O:32][H:96])[O:33][C:34]([C@@:35]1([H:97])[O:36][C@:37]([N:38]2:[C:39]([H:98]):[N:40]:[C:41]3:[C:42]([N:43]([H:99])[H:100]):[N:44]:[C:45]([H:101]):[N:46]:[C:47]:2:3)([H:102])[C@@:48]([O:49][H:103])([H:104])[C@@:50]1([O:51][P:52](=[O:53])([O:54][H:105])[O:55][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:120])([H:121])[H:122]