SMIRKS
[H][C:1]([C:2](=[O:3])[S:4][C:5]([C:6]([C:7]([N:8]([C:9](=[O:10])[C:11]([C:12]([N:13]([C:14](=[O:15])[C@:16]([O:17][H:80])([C:18]([C:19]([H:81])([H:82])[H:83])([C:20]([H:84])([H:85])[H:86])[C:21]([O:22][C:23](=[O:24])[C:25]([C:26]([H:87])([H:88])[H:89])([C:27]([H:90])([H:91])[H:92])[C:28]([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]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:30]([C:29]([H:149])([H:150])[H:151])=[O:31])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[C:1]([C:2](=[O:3])[S:4][C:5]([C:6]([C:7]([N:8]([C:9](=[O:10])[C:11]([C:12]([N:13]([C:14](=[O:15])[C@:16]([O:17][H:80])([C:18]([C:19]([H:81])([H:82])[H:83])([C:20]([H:84])([H:85])[H:86])[C:21]([O:22][C:23](=[O:24])[C:25]([C:26]([H:87])([H:88])[H:89])([C:27]([H:90])([H:91])[H:92])[C:28]([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])([C:30]([C:29]([H:149])([H:150])[H:151])=[O:31])([H:111])[H:112]
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-E541 - Reaction Operator E
[#6:1](-[#6:2])(-[H:139])(-[H:140])-[H].[#6:53]-[#6:54](=[#8:55])-[#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]>>[#6:1](-[#6:2])(-[#6:54](-[#6:53])=[#8:55])(-[H:139])-[H:140]
EVODEX.1-C115 - Reaction Operator C
[H]-[#6:1].[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]-[#6:30])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#6:1]-[#6:30]
EVODEX.1-N338 - Reaction Operator N
[H]-[#6:1](-[#6:2])(-[H:111])-[H:112].[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]-[#6:30](-[#6:29])=[#8:31])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#6:1](-[#6:2])(-[#6:30](-[#6:29])=[#8:31])(-[H:111])-[H:112]
EVODEX.1-Em437 - Reaction Operator Em
[H]-[#6:1]-[#6:2].[#6]-[#16]-[#6:30](-[#6:29])=[#8:31]>>[#6:1](-[#6:2])-[#6:30](-[#6:29])=[#8:31]
EVODEX.1-Nm390 - Reaction Operator Nm
[H]-[#6:1]-[#6:2].[#6]-[#16]-[#6:30](-[#6:29])=[#8:31]>>[#6:1](-[#6:2])-[#6:30](-[#6:29])=[#8:31]
Source Full Reactions
EVODEX.1-R2844
[H][C:1]([C:2](=[O:3])[S:4][C:5]([C:6]([C:7]([N:8]([C:9](=[O:10])[C:11]([C:12]([N:13]([C:14](=[O:15])[C@:16]([O:17][H:80])([C:18]([C:19]([H:81])([H:82])[H:83])([C:20]([H:84])([H:85])[H:86])[C:21]([O:22][C:23](=[O:24])[C:25]([C:26]([H:87])([H:88])[H:89])([C:27]([H:90])([H:91])[H:92])[C:28]([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].[C:29]([C:30](=[O:31])[S:32][C:33]([C:34]([N:35]([C:36](=[O:37])[C:38]([C:39]([N:40]([C:41](=[O:42])[C@:43]([O:44][H:114])([C:45]([C:46]([H:115])([H:116])[H:117])([C:47]([H:118])([H:119])[H:120])[C:48]([O:49][P:50](=[O:51])([O:52][H:121])[O:53][P:54](=[O:55])([O:56][H:122])[O:57][C:58]([C@@:59]1([H:123])[O:60][C@:61]([N:62]2:[C:63]([H:124]):[N:64]:[C:65]3:[C:66]([N:67]([H:125])[H:126]):[N:68]:[C:69]([H:127]):[N:70]:[C:71]:2:3)([H:128])[C@@:72]([O:73][H:129])([H:130])[C@@:74]1([O:75][P:76](=[O:77])([O:78][H:131])[O:79][H:132])[H:133])([H:134])[H:135])([H:136])[H:137])[H:138])[H:139])([H:140])[H:141])([H:142])[H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([H:149])([H:150])[H:151]>>[C:1]([C:2](=[O:3])[S:4][C:5]([C:6]([C:7]([N:8]([C:9](=[O:10])[C:11]([C:12]([N:13]([C:14](=[O:15])[C@:16]([O:17][H:80])([C:18]([C:19]([H:81])([H:82])[H:83])([C:20]([H:84])([H:85])[H:86])[C:21]([O:22][C:23](=[O:24])[C:25]([C:26]([H:87])([H:88])[H:89])([C:27]([H:90])([H:91])[H:92])[C:28]([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])([C:30]([C:29]([H:149])([H:150])[H:151])=[O:31])([H:111])[H:112].[H][S:32][C:33]([C:34]([N:35]([C:36](=[O:37])[C:38]([C:39]([N:40]([C:41](=[O:42])[C@:43]([O:44][H:114])([C:45]([C:46]([H:115])([H:116])[H:117])([C:47]([H:118])([H:119])[H:120])[C:48]([O:49][P:50](=[O:51])([O:52][H:121])[O:53][P:54](=[O:55])([O:56][H:122])[O:57][C:58]([C@@:59]1([H:123])[O:60][C@:61]([N:62]2:[C:63]([H:124]):[N:64]:[C:65]3:[C:66]([N:67]([H:125])[H:126]):[N:68]:[C:69]([H:127]):[N:70]:[C:71]:2:3)([H:128])[C@@:72]([O:73][H:129])([H:130])[C@@:74]1([O:75][P:76](=[O:77])([O:78][H:131])[O:79][H:132])[H:133])([H:134])[H:135])([H:136])[H:137])[H:138])[H:139])([H:140])[H:141])([H:142])[H:143])[H:144])([H:145])[H:146])([H:147])[H:148]