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:18]([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:164])([H:165])[H:166])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])([H:156])[H:157])([H:154])[H:155])([H:152])[H:153])([H:150])[H:151])[H:149])[H:148])([H:146])[H:147])([H:144])[H:145])([H:142])[H:143])([H:140])[H:141])([H:138])[H:139])([H:136])[H:137])([H:134])[H:135])=[O:19])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:86][C@:85]([C:84]([O:83][C:81]([C:80]([C:79]([C:78]([C:77]([C:76]([C:75]([C:74]([C:73]([C:72]([C:71]([C:70]([C:69]([C:68]([H:211])([H:212])[H:213])([H:209])[H:210])([H:207])[H:208])([H:205])[H:206])([H:203])[H:204])([H:201])[H:202])([H:199])[H:200])([H:197])[H:198])([H:195])[H:196])([H:193])[H:194])([H:191])[H:192])([H:189])[H:190])([H:187])[H:188])=[O:82])([H:185])[H:186])([C:87]([O:88][P:89](=[O:90])([O:91][H:168])[O:92][C:93]([C:94]([N+:95]([C:96]([H:169])([H:170])[H:171])([C:97]([H:172])([H:173])[H:174])[C:98]([H:175])([H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])[H:184]>>[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]([C:18](=[O:19])[O:86][C:85]([C:84]([O:83][C:81]([C:80]([C:79]([C:78]([C:77]([C:76]([C:75]([C:74]([C:73]([C:72]([C:71]([C:70]([C:69]([C:68]([H:211])([H:212])[H:213])([H:209])[H:210])([H:207])[H:208])([H:205])[H:206])([H:203])[H:204])([H:201])[H:202])([H:199])[H:200])([H:197])[H:198])([H:195])[H:196])([H:193])[H:194])([H:191])[H:192])([H:189])[H:190])([H:187])[H:188])=[O:82])([H:185])[H:186])([C:87]([O:88][P:89](=[O:90])([O:91][H:168])[O:92][C:93]([C:94]([N+:95]([C:96]([H:169])([H:170])[H:171])([C:97]([H:172])([H:173])[H:174])[C:98]([H:175])([H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])[H:184])([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])([H:152])[H:153])([H:154])[H:155])([H:156])[H:157])([H:158])[H:159])([H:160])[H:161])([H:162])[H:163])([H:164])([H:165])[H:166]
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-E546 - Reaction Operator E
[#6:4]-[#6:5](=[#8:6])-[#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].[#6:59]-[#6:60](-[#8:61]-[H])(-[#6:62])-[H:120]>>[#6:4]-[#6:5](=[#8:6])-[#8:61]-[#6@@:60](-[#6:59])(-[#6:62])-[H:120]
EVODEX.1-C961 - Reaction Operator C
[H]-[#8:23]-[#6@:22].[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]-[#6:41])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#8:23](-[#6@@:22])-[#6:41]
EVODEX.1-N1201 - Reaction Operator N
[H]-[#8:23]-[#6@:22](-[#6:21])(-[#6:24])-[H:96].[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]-[#6:41](-[#6:40])=[#8:42])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#6:21]-[#6@@:22](-[#8:23]-[#6:41](-[#6:40])=[#8:42])(-[#6:24])-[H:96]
EVODEX.1-Em48 - Reaction Operator Em
[#6]-[#16]-[#6:12](-[#6:11])=[#8:13].[H]-[#8:72]-[#6:71]>>[#6:11]-[#6:12](=[#8:13])-[#8:72]-[#6:71]
EVODEX.1-Nm40 - Reaction Operator Nm
[#6]-[#16]-[#6:12](-[#6:11])=[#8:13].[H]-[#8:72]-[#6:71]>>[#6:11]-[#6:12](=[#8:13])-[#8:72]-[#6:71]
Source Full Reactions
EVODEX.1-R2257
[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]([C:18](=[O:19])[S:20][C:21]([C:22]([N:23]([C:24](=[O:25])[C:26]([C:27]([N:28]([C:29](=[O:30])[C@:31]([O:32][H:99])([C:33]([C:34]([H:100])([H:101])[H:102])([C:35]([H:103])([H:104])[H:105])[C:36]([O:37][P:38](=[O:39])([O:40][H:106])[O:41][P:42](=[O:43])([O:44][H:107])[O:45][C:46]([C@@:47]1([H:108])[O:48][C@:49]([N:50]2:[C:51]([H:109]):[N:52]:[C:53]3:[C:54]([N:55]([H:110])[H:111]):[N:56]:[C:57]([H:112]):[N:58]:[C:59]:2:3)([H:113])[C@@:60]([O:61][H:114])([H:115])[C@@:62]1([O:63][P:64](=[O:65])([O:66][H:116])[O:67][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:142])[H:143])([H:144])[H:145])([H:146])[H:147])[H:148])[H:149])([H:150])[H:151])([H:152])[H:153])([H:154])[H:155])([H:156])[H:157])([H:158])[H:159])([H:160])[H:161])([H:162])[H:163])([H:164])([H:165])[H:166].[H][O:86][C@:85]([C:84]([O:83][C:81]([C:80]([C:79]([C:78]([C:77]([C:76]([C:75]([C:74]([C:73]([C:72]([C:71]([C:70]([C:69]([C:68]([H:211])([H:212])[H:213])([H:209])[H:210])([H:207])[H:208])([H:205])[H:206])([H:203])[H:204])([H:201])[H:202])([H:199])[H:200])([H:197])[H:198])([H:195])[H:196])([H:193])[H:194])([H:191])[H:192])([H:189])[H:190])([H:187])[H:188])=[O:82])([H:185])[H:186])([C:87]([O:88][P:89](=[O:90])([O:91][H:168])[O:92][C:93]([C:94]([N+:95]([C:96]([H:169])([H:170])[H:171])([C:97]([H:172])([H:173])[H:174])[C:98]([H:175])([H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])[H:184]>>[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]([C:18](=[O:19])[O:86][C:85]([C:84]([O:83][C:81]([C:80]([C:79]([C:78]([C:77]([C:76]([C:75]([C:74]([C:73]([C:72]([C:71]([C:70]([C:69]([C:68]([H:211])([H:212])[H:213])([H:209])[H:210])([H:207])[H:208])([H:205])[H:206])([H:203])[H:204])([H:201])[H:202])([H:199])[H:200])([H:197])[H:198])([H:195])[H:196])([H:193])[H:194])([H:191])[H:192])([H:189])[H:190])([H:187])[H:188])=[O:82])([H:185])[H:186])([C:87]([O:88][P:89](=[O:90])([O:91][H:168])[O:92][C:93]([C:94]([N+:95]([C:96]([H:169])([H:170])[H:171])([C:97]([H:172])([H:173])[H:174])[C:98]([H:175])([H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])[H:184])([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])([H:152])[H:153])([H:154])[H:155])([H:156])[H:157])([H:158])[H:159])([H:160])[H:161])([H:162])[H:163])([H:164])([H:165])[H:166].[H][S:20][C:21]([C:22]([N:23]([C:24](=[O:25])[C:26]([C:27]([N:28]([C:29](=[O:30])[C@:31]([O:32][H:99])([C:33]([C:34]([H:100])([H:101])[H:102])([C:35]([H:103])([H:104])[H:105])[C:36]([O:37][P:38](=[O:39])([O:40][H:106])[O:41][P:42](=[O:43])([O:44][H:107])[O:45][C:46]([C@@:47]1([H:108])[O:48][C@:49]([N:50]2:[C:51]([H:109]):[N:52]:[C:53]3:[C:54]([N:55]([H:110])[H:111]):[N:56]:[C:57]([H:112]):[N:58]:[C:59]:2:3)([H:113])[C@@:60]([O:61][H:114])([H:115])[C@@:62]1([O:63][P:64](=[O:65])([O:66][H:116])[O:67][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]