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:2]([C:1]([H:114])([H:115])[H:116])=[O:3])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][N:53]([C:52]([H:149])([H:150])[H:151])[C:54]([C@:55]1([H:117])[C:56]([H:118])([H:119])[C:57]([H:120])([H:121])[C@:58]([N:59]([H:122])[H:123])([H:124])[C@:60]([O:61][C@@:62]2([H:125])[C@@:63]([O:64][H:126])([H:127])[C@@:65]([N:66]([C:67]([H:128])([H:129])[H:130])[C:68](=[O:69])[C:70]([N:71]([H:131])[H:132])([H:133])[H:134])([H:135])[C@:72]([O:73][C:74]([H:136])([H:137])[H:138])([H:139])[C:75]([H:140])([H:141])[C@:76]2([N:77]([H:142])[H:143])[H:144])([H:145])[O:78]1)([H:146])[H:147]>>[C:1]([C:2](=[O:3])[N:53]([C:52]([H:149])([H:150])[H:151])[C:54]([C@:55]1([H:117])[C:56]([H:118])([H:119])[C:57]([H:120])([H:121])[C@:58]([N:59]([H:122])[H:123])([H:124])[C@:60]([O:61][C@@:62]2([H:125])[C@@:63]([O:64][H:126])([H:127])[C@@:65]([N:66]([C:67]([H:128])([H:129])[H:130])[C:68](=[O:69])[C:70]([N:71]([H:131])[H:132])([H:133])[H:134])([H:135])[C@:72]([O:73][C:74]([H:136])([H:137])[H:138])([H:139])[C:75]([H:140])([H:141])[C@:76]2([N:77]([H:142])[H:143])[H:144])([H:145])[O:78]1)([H:146])[H:147])([H:114])([H:115])[H:116]
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-R2761
[C:1]([C:2](=[O:3])[S:4][C:5]([C:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]([O:16][H:79])([C:17]([C:18]([H:80])([H:81])[H:82])([C:19]([H:83])([H:84])[H:85])[C:20]([O:21][P:22](=[O:23])([O:24][H:86])[O:25][P:26](=[O:27])([O:28][H:87])[O:29][C:30]([C@@:31]1([H:88])[O:32][C@:33]([N:34]2:[C:35]([H:89]):[N:36]:[C:37]3:[C:38]([N:39]([H:90])[H:91]):[N:40]:[C:41]([H:92]):[N:42]:[C:43]:2:3)([H:93])[C@@:44]([O:45][H:94])([H:95])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:96])[O:51][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][N:53]([C:52]([H:149])([H:150])[H:151])[C:54]([C@:55]1([H:117])[C:56]([H:118])([H:119])[C:57]([H:120])([H:121])[C@:58]([N:59]([H:122])[H:123])([H:124])[C@:60]([O:61][C@@:62]2([H:125])[C@@:63]([O:64][H:126])([H:127])[C@@:65]([N:66]([C:67]([H:128])([H:129])[H:130])[C:68](=[O:69])[C:70]([N:71]([H:131])[H:132])([H:133])[H:134])([H:135])[C@:72]([O:73][C:74]([H:136])([H:137])[H:138])([H:139])[C:75]([H:140])([H:141])[C@:76]2([N:77]([H:142])[H:143])[H:144])([H:145])[O:78]1)([H:146])[H:147]>>[C:1]([C:2](=[O:3])[N:53]([C:52]([H:149])([H:150])[H:151])[C:54]([C@:55]1([H:117])[C:56]([H:118])([H:119])[C:57]([H:120])([H:121])[C@:58]([N:59]([H:122])[H:123])([H:124])[C@:60]([O:61][C@@:62]2([H:125])[C@@:63]([O:64][H:126])([H:127])[C@@:65]([N:66]([C:67]([H:128])([H:129])[H:130])[C:68](=[O:69])[C:70]([N:71]([H:131])[H:132])([H:133])[H:134])([H:135])[C@:72]([O:73][C:74]([H:136])([H:137])[H:138])([H:139])[C:75]([H:140])([H:141])[C@:76]2([N:77]([H:142])[H:143])[H:144])([H:145])[O:78]1)([H:146])[H:147])([H:114])([H:115])[H:116].[H][S:4][C:5]([C:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]([O:16][H:79])([C:17]([C:18]([H:80])([H:81])[H:82])([C:19]([H:83])([H:84])[H:85])[C:20]([O:21][P:22](=[O:23])([O:24][H:86])[O:25][P:26](=[O:27])([O:28][H:87])[O:29][C:30]([C@@:31]1([H:88])[O:32][C@:33]([N:34]2:[C:35]([H:89]):[N:36]:[C:37]3:[C:38]([N:39]([H:90])[H:91]):[N:40]:[C:41]([H:92]):[N:42]:[C:43]:2:3)([H:93])[C@@:44]([O:45][H:94])([H:95])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:96])[O:51][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]