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: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:174])([H:175])[H:176])([H:172])[H:173])([H:170])[H:171])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([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])=[O:15])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][N:83]([C:82]([C:80]([N:79]([C@:74]([C:72]([N:71]([C@:69]([C:67]([N:66]([C@@:65]([C:64]([H:224])([H:225])[H:226])([C:84](=[O:85])[N:86]([C@@:87]([C:88]([O:89][H:193])([H:194])[H:195])([C:90](=[O:91])[N:92]([C@@:93]([C:94]([C:95]([C:96]([N:97]([C:98](=[N:99][H:196])[N:100]([H:197])[H:198])[H:199])([H:200])[H:201])([H:202])[H:203])([H:204])[H:205])([C:101](=[O:102])[N:103]([C@@:104]([C:105]([C:106]([C:107]([N:108]([C:109](=[N:110][H:206])[N:111]([H:207])[H:208])[H:209])([H:210])[H:211])([H:212])[H:213])([H:214])[H:215])([C:112](=[O:113])[O:114][H:216])[H:217])[H:218])[H:219])[H:220])[H:221])[H:222])[H:223])[H:192])=[O:68])([C:70]([H:177])([H:178])[H:179])[H:191])[H:190])=[O:73])([C:75]([C:76]([N:77]([H:180])[H:181])=[O:78])([H:182])[H:183])[H:189])[H:188])=[O:81])([H:186])[H:187])[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](=[O:15])[N:83]([C:82]([C:80]([N:79]([C@:74]([C:72]([N:71]([C@:69]([C:67]([N:66]([C@@:65]([C:64]([H:224])([H:225])[H:226])([C:84](=[O:85])[N:86]([C@@:87]([C:88]([O:89][H:193])([H:194])[H:195])([C:90](=[O:91])[N:92]([C@@:93]([C:94]([C:95]([C:96]([N:97]([C:98](=[N:99][H:196])[N:100]([H:197])[H:198])[H:199])([H:200])[H:201])([H:202])[H:203])([H:204])[H:205])([C:101](=[O:102])[N:103]([C@@:104]([C:105]([C:106]([C:107]([N:108]([C:109](=[N:110][H:206])[N:111]([H:207])[H:208])[H:209])([H:210])[H:211])([H:212])[H:213])([H:214])[H:215])([C:112](=[O:113])[O:114][H:216])[H:217])[H:218])[H:219])[H:220])[H:221])[H:222])[H:223])[H:192])=[O:68])([C:70]([H:177])([H:178])[H:179])[H:191])[H:190])=[O:73])([C:75]([C:76]([N:77]([H:180])[H:181])=[O:78])([H:182])[H:183])[H:189])[H:188])=[O:81])([H:186])[H:187])[H:184])([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:167])([H:168])[H:169])([H:170])[H:171])([H:172])[H:173])([H:174])([H:175])[H:176]
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-E537 - Reaction Operator E
[#6:13]-[#6:14](=[#8:15])-[#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].([#6:64]-[#6@:65](-[#7:66])(-[#6:84])-[H:233].[#6:82]-[#7:83](-[H:189])-[H])>>([#6:13]-[#6:14](=[#8:15])-[#7:83](-[#6:82])-[H:189].[#7:66]-[#6@@:65](-[#6:64])(-[#6:84])-[H:233])
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-N10 - 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]-[#6:14](-[#6:13])=[#8:15])-[#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](-[#6:82])-[H:189]>>[#6:13]-[#6:14](=[#8:15])-[#7:83](-[#6:82])-[H:189]
EVODEX.1-Em58 - Reaction Operator Em
[#6]-[#16]-[#6:14](-[#6:13])=[#8:15].[H]-[#7:83]-[#6:82]>>[#6:13]-[#6:14](=[#8:15])-[#7:83]-[#6:82]
EVODEX.1-Nm55 - Reaction Operator Nm
[#6]-[#16]-[#6:14](-[#6:13])=[#8:15].[H]-[#7:83]-[#6:82]>>[#6:13]-[#6:14](=[#8:15])-[#7:83]-[#6:82]
Source Full Reactions
EVODEX.1-R2862
[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](=[O:15])[S:16][C:17]([C:18]([N:19]([C:20](=[O:21])[C:22]([C:23]([N:24]([C:25](=[O:26])[C@:27]([O:28][H:115])([C:29]([C:30]([H:116])([H:117])[H:118])([C:31]([H:119])([H:120])[H:121])[C:32]([O:33][P:34](=[O:35])([O:36][H:122])[O:37][P:38](=[O:39])([O:40][H:123])[O:41][C:42]([C@@:43]1([H:124])[O:44][C@:45]([N:46]2:[C:47]([H:125]):[N:48]:[C:49]3:[C:50]([N:51]([H:126])[H:127]):[N:52]:[C:53]([H:128]):[N:54]:[C:55]:2:3)([H:129])[C@@:56]([O:57][H:130])([H:131])[C@@:58]1([O:59][P:60](=[O:61])([O:62][H:132])[O:63][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:167])([H:168])[H:169])([H:170])[H:171])([H:172])[H:173])([H:174])([H:175])[H:176].[H][N:83]([C:82]([C:80]([N:79]([C@:74]([C:72]([N:71]([C@:69]([C:67]([N:66]([C@@:65]([C:64]([H:224])([H:225])[H:226])([C:84](=[O:85])[N:86]([C@@:87]([C:88]([O:89][H:193])([H:194])[H:195])([C:90](=[O:91])[N:92]([C@@:93]([C:94]([C:95]([C:96]([N:97]([C:98](=[N:99][H:196])[N:100]([H:197])[H:198])[H:199])([H:200])[H:201])([H:202])[H:203])([H:204])[H:205])([C:101](=[O:102])[N:103]([C@@:104]([C:105]([C:106]([C:107]([N:108]([C:109](=[N:110][H:206])[N:111]([H:207])[H:208])[H:209])([H:210])[H:211])([H:212])[H:213])([H:214])[H:215])([C:112](=[O:113])[O:114][H:216])[H:217])[H:218])[H:219])[H:220])[H:221])[H:222])[H:223])[H:192])=[O:68])([C:70]([H:177])([H:178])[H:179])[H:191])[H:190])=[O:73])([C:75]([C:76]([N:77]([H:180])[H:181])=[O:78])([H:182])[H:183])[H:189])[H:188])=[O:81])([H:186])[H:187])[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](=[O:15])[N:83]([C:82]([C:80]([N:79]([C@:74]([C:72]([N:71]([C@:69]([C:67]([N:66]([C@@:65]([C:64]([H:224])([H:225])[H:226])([C:84](=[O:85])[N:86]([C@@:87]([C:88]([O:89][H:193])([H:194])[H:195])([C:90](=[O:91])[N:92]([C@@:93]([C:94]([C:95]([C:96]([N:97]([C:98](=[N:99][H:196])[N:100]([H:197])[H:198])[H:199])([H:200])[H:201])([H:202])[H:203])([H:204])[H:205])([C:101](=[O:102])[N:103]([C@@:104]([C:105]([C:106]([C:107]([N:108]([C:109](=[N:110][H:206])[N:111]([H:207])[H:208])[H:209])([H:210])[H:211])([H:212])[H:213])([H:214])[H:215])([C:112](=[O:113])[O:114][H:216])[H:217])[H:218])[H:219])[H:220])[H:221])[H:222])[H:223])[H:192])=[O:68])([C:70]([H:177])([H:178])[H:179])[H:191])[H:190])=[O:73])([C:75]([C:76]([N:77]([H:180])[H:181])=[O:78])([H:182])[H:183])[H:189])[H:188])=[O:81])([H:186])[H:187])[H:184])([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:167])([H:168])[H:169])([H:170])[H:171])([H:172])[H:173])([H:174])([H:175])[H:176].[H][S:16][C:17]([C:18]([N:19]([C:20](=[O:21])[C:22]([C:23]([N:24]([C:25](=[O:26])[C@:27]([O:28][H:115])([C:29]([C:30]([H:116])([H:117])[H:118])([C:31]([H:119])([H:120])[H:121])[C:32]([O:33][P:34](=[O:35])([O:36][H:122])[O:37][P:38](=[O:39])([O:40][H:123])[O:41][C:42]([C@@:43]1([H:124])[O:44][C@:45]([N:46]2:[C:47]([H:125]):[N:48]:[C:49]3:[C:50]([N:51]([H:126])[H:127]):[N:52]:[C:53]([H:128]):[N:54]:[C:55]:2:3)([H:129])[C@@:56]([O:57][H:130])([H:131])[C@@:58]1([O:59][P:60](=[O:61])([O:62][H:132])[O:63][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]