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:186])([H:187])[H:188])([H:184])[H:185])([H:182])[H:183])([H:180])[H:181])([H:178])[H:179])([H:176])[H:177])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])=[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:245])([H:246])[H:247])([C:84](=[O:85])[N:86]([C@@:87]([C:88]([O:89][H:205])([H:206])[H:207])([C:90](=[O:91])[N:92]([C@@:93]([C:94]([C:95]1:[C:96]([H:208]):[C:97]([H:209]):[C:98]([O:99][H:210]):[C:100]([H:211]):[C:101]:1[H:212])([H:213])[H:214])([C:102](=[O:103])[N:104]([C@@:105]([C:106]([C:107]([C:108]([N:109]([C:110](=[N:111][H:215])[N:112]([H:216])[H:217])[H:218])([H:219])[H:220])([H:221])[H:222])([H:223])[H:224])([C:113](=[O:114])[N:115]([C@@:116]([C:117]([C:118]([C:119]([N:120]([C:121](=[N:122][H:225])[N:123]([H:226])[H:227])[H:228])([H:229])[H:230])([H:231])[H:232])([H:233])[H:234])([C:124](=[O:125])[O:126][H:235])[H:236])[H:237])[H:238])[H:239])[H:240])[H:241])[H:242])[H:243])[H:244])[H:204])=[O:68])([C:70]([H:189])([H:190])[H:191])[H:203])[H:202])=[O:73])([C:75]([C:76]([N:77]([H:192])[H:193])=[O:78])([H:194])[H:195])[H:201])[H:200])=[O:81])([H:198])[H:199])[H:196]>>[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:245])([H:246])[H:247])([C:84](=[O:85])[N:86]([C@@:87]([C:88]([O:89][H:205])([H:206])[H:207])([C:90](=[O:91])[N:92]([C@@:93]([C:94]([C:95]1:[C:96]([H:208]):[C:97]([H:209]):[C:98]([O:99][H:210]):[C:100]([H:211]):[C:101]:1[H:212])([H:213])[H:214])([C:102](=[O:103])[N:104]([C@@:105]([C:106]([C:107]([C:108]([N:109]([C:110](=[N:111][H:215])[N:112]([H:216])[H:217])[H:218])([H:219])[H:220])([H:221])[H:222])([H:223])[H:224])([C:113](=[O:114])[N:115]([C@@:116]([C:117]([C:118]([C:119]([N:120]([C:121](=[N:122][H:225])[N:123]([H:226])[H:227])[H:228])([H:229])[H:230])([H:231])[H:232])([H:233])[H:234])([C:124](=[O:125])[O:126][H:235])[H:236])[H:237])[H:238])[H:239])[H:240])[H:241])[H:242])[H:243])[H:244])[H:204])=[O:68])([C:70]([H:189])([H:190])[H:191])[H:203])[H:202])=[O:73])([C:75]([C:76]([N:77]([H:192])[H:193])=[O:78])([H:194])[H:195])[H:201])[H:200])=[O:81])([H:198])[H:199])[H:196])([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:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])([H:184])[H:185])([H:186])([H:187])[H:188]
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-R2867
[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:127])([C:29]([C:30]([H:128])([H:129])[H:130])([C:31]([H:131])([H:132])[H:133])[C:32]([O:33][P:34](=[O:35])([O:36][H:134])[O:37][P:38](=[O:39])([O:40][H:135])[O:41][C:42]([C@@:43]1([H:136])[O:44][C@:45]([N:46]2:[C:47]([H:137]):[N:48]:[C:49]3:[C:50]([N:51]([H:138])[H:139]):[N:52]:[C:53]([H:140]):[N:54]:[C:55]:2:3)([H:141])[C@@:56]([O:57][H:142])([H:143])[C@@:58]1([O:59][P:60](=[O:61])([O:62][H:144])[O:63][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:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])([H:184])[H:185])([H:186])([H:187])[H:188].[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:245])([H:246])[H:247])([C:84](=[O:85])[N:86]([C@@:87]([C:88]([O:89][H:205])([H:206])[H:207])([C:90](=[O:91])[N:92]([C@@:93]([C:94]([C:95]1:[C:96]([H:208]):[C:97]([H:209]):[C:98]([O:99][H:210]):[C:100]([H:211]):[C:101]:1[H:212])([H:213])[H:214])([C:102](=[O:103])[N:104]([C@@:105]([C:106]([C:107]([C:108]([N:109]([C:110](=[N:111][H:215])[N:112]([H:216])[H:217])[H:218])([H:219])[H:220])([H:221])[H:222])([H:223])[H:224])([C:113](=[O:114])[N:115]([C@@:116]([C:117]([C:118]([C:119]([N:120]([C:121](=[N:122][H:225])[N:123]([H:226])[H:227])[H:228])([H:229])[H:230])([H:231])[H:232])([H:233])[H:234])([C:124](=[O:125])[O:126][H:235])[H:236])[H:237])[H:238])[H:239])[H:240])[H:241])[H:242])[H:243])[H:244])[H:204])=[O:68])([C:70]([H:189])([H:190])[H:191])[H:203])[H:202])=[O:73])([C:75]([C:76]([N:77]([H:192])[H:193])=[O:78])([H:194])[H:195])[H:201])[H:200])=[O:81])([H:198])[H:199])[H:196]>>[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:245])([H:246])[H:247])([C:84](=[O:85])[N:86]([C@@:87]([C:88]([O:89][H:205])([H:206])[H:207])([C:90](=[O:91])[N:92]([C@@:93]([C:94]([C:95]1:[C:96]([H:208]):[C:97]([H:209]):[C:98]([O:99][H:210]):[C:100]([H:211]):[C:101]:1[H:212])([H:213])[H:214])([C:102](=[O:103])[N:104]([C@@:105]([C:106]([C:107]([C:108]([N:109]([C:110](=[N:111][H:215])[N:112]([H:216])[H:217])[H:218])([H:219])[H:220])([H:221])[H:222])([H:223])[H:224])([C:113](=[O:114])[N:115]([C@@:116]([C:117]([C:118]([C:119]([N:120]([C:121](=[N:122][H:225])[N:123]([H:226])[H:227])[H:228])([H:229])[H:230])([H:231])[H:232])([H:233])[H:234])([C:124](=[O:125])[O:126][H:235])[H:236])[H:237])[H:238])[H:239])[H:240])[H:241])[H:242])[H:243])[H:244])[H:204])=[O:68])([C:70]([H:189])([H:190])[H:191])[H:203])[H:202])=[O:73])([C:75]([C:76]([N:77]([H:192])[H:193])=[O:78])([H:194])[H:195])[H:201])[H:200])=[O:81])([H:198])[H:199])[H:196])([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:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])([H:184])[H:185])([H:186])([H:187])[H:188].[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:127])([C:29]([C:30]([H:128])([H:129])[H:130])([C:31]([H:131])([H:132])[H:133])[C:32]([O:33][P:34](=[O:35])([O:36][H:134])[O:37][P:38](=[O:39])([O:40][H:135])[O:41][C:42]([C@@:43]1([H:136])[O:44][C@:45]([N:46]2:[C:47]([H:137]):[N:48]:[C:49]3:[C:50]([N:51]([H:138])[H:139]):[N:52]:[C:53]([H:140]):[N:54]:[C:55]:2:3)([H:141])[C@@:56]([O:57][H:142])([H:143])[C@@:58]1([O:59][P:60](=[O:61])([O:62][H:144])[O:63][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]