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:17]([C:16]([C:15]([C:14]([C:13]([C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:139])([H:140])[H:141])([H:137])[H:138])([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:129])[H:130])([H:127])[H:128])([H:125])[H:126])([H:123])[H:124])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([H:115])[H:116])([H:113])[H:114])([H:111])[H:112])([H:109])[H:110])=[O:18])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[H]OC([H])([H])C([H])(N([H])[H])[C:17]([C:16]([C:15]([C:14]([C:13]([C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:139])([H:140])[H:141])([H:137])[H:138])([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:129])[H:130])([H:127])[H:128])([H:125])[H:126])([H:123])[H:124])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([H:115])[H:116])([H:113])[H:114])([H:111])[H:112])([H:109])[H:110])=[O:18]
Derived Operators
EVODEX.1-F355 - Elemental Balance
| P | -3 |
| O | -15 |
| C | -19 |
| S | -1 |
| N | -6 |
| H | -29 |
EVODEX.1-M359 - Mass Difference
-706.06267
EVODEX.1-E1146 - 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]>>[#6:11]-[#6:12](=[#8:13])-[#6](-[#7](-[H])-[H])(-[#6](-[#8]-[H])(-[H])-[H])-[H]
EVODEX.1-C328 - 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]-[#6](-[H])(-[H])-[#6](-[H])(-[#7](-[H])-[H])-[#6:12]
EVODEX.1-N381 - 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]-[#6](-[H])(-[H])-[#6](-[H])(-[#7](-[H])-[H])-[#6:12](-[#6:11])=[#8:13]
EVODEX.1-Em463 - Reaction Operator Em
[#6]-[#16]-[#6:12](-[#6:11])=[#8:13]>>[#6]-[#6](-[H])(-[#7])-[#6:12](-[#6:11])=[#8:13]
EVODEX.1-Nm416 - Reaction Operator Nm
[#6]-[#16]-[#6:12](-[#6:11])=[#8:13]>>[#6]-[#6](-[H])(-[#7])-[#6:12](-[#6:11])=[#8:13]
Source Full Reactions
EVODEX.1-R2448
[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17](=[O:18])[S:19][C:20]([C:21]([N:22]([C:23](=[O:24])[C:25]([C:26]([N:27]([C:28](=[O:29])[C@:30]([O:31][H:74])([C:32]([C:33]([H:75])([H:76])[H:77])([C:34]([H:78])([H:79])[H:80])[C:35]([O:36][P:37](=[O:38])([O:39][H:81])[O:40][P:41](=[O:42])([O:43][H:82])[O:44][C:45]([C@@:46]1([H:83])[O:47][C@:48]([N:49]2:[C:50]([H:84]):[N:51]:[C:52]3:[C:53]([N:54]([H:85])[H:86]):[N:55]:[C:56]([H:87]):[N:57]:[C:58]:2:3)([H:88])[C@@:59]([O:60][H:89])([H:90])[C@@:61]1([O:62][P:63](=[O:64])([O:65][H:91])[O:66][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: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])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])([H:140])[H:141].[H][O:73][C:71]([C@@:68]([N:67]([H:147])[H:148])([C:69]([O:70][H:142])([H:143])[H:144])[H:146])=[O:72]>>[C:71](=[O:72])=[O:73].[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17](=[O:18])[C:68]([N:67]([H:147])[H:148])([C:69]([O:70][H:142])([H:143])[H:144])[H:146])([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])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])([H:140])[H:141].[H][S:19][C:20]([C:21]([N:22]([C:23](=[O:24])[C:25]([C:26]([N:27]([C:28](=[O:29])[C@:30]([O:31][H:74])([C:32]([C:33]([H:75])([H:76])[H:77])([C:34]([H:78])([H:79])[H:80])[C:35]([O:36][P:37](=[O:38])([O:39][H:81])[O:40][P:41](=[O:42])([O:43][H:82])[O:44][C:45]([C@@:46]1([H:83])[O:47][C@:48]([N:49]2:[C:50]([H:84]):[N:51]:[C:52]3:[C:53]([N:54]([H:85])[H:86]):[N:55]:[C:56]([H:87]):[N:57]:[C:58]:2:3)([H:88])[C@@:59]([O:60][H:89])([H:90])[C@@:61]1([O:62][P:63](=[O:64])([O:65][H:91])[O:66][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]