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:32]([C:31]([C:30]([C:29]([C:28]([C:27]([C:26]([C:25]([C:24]([C:23]([C:22]([C:21]([C:20]([C:19]([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:198])([H:199])[H:200])([H:196])[H:197])([H:194])[H:195])([H:192])[H:193])([H:190])[H:191])([H:188])[H:189])([H:186])[H:187])([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])([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:148])[H:149])([H:146])[H:147])([H:144])[H:145])([H:142])[H:143])([H:140])[H:141])([H:138])[H:139])=[O:33])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][N:100]([C@:99]([C@@:97]([C:96]([C:95]([C:94]([C:93]([C:92]([C:91]([C:90]([C:89]([C:88]([C:87]([C:86]([C:85]([C:84]([C:83]([C:82]([H:237])([H:238])[H:239])([H:235])[H:236])([H:233])[H:234])([H:231])[H:232])([H:229])[H:230])([H:227])[H:228])([H:225])[H:226])([H:223])[H:224])([H:221])[H:222])([H:219])[H:220])([H:217])[H:218])([H:215])[H:216])([H:213])[H:214])([H:211])[H:212])([H:209])[H:210])([O:98][H:201])[H:208])([C:101]([O:102][H:204])([H:205])[H:206])[H:207])[H:202]>>[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]([C:19]([C:20]([C:21]([C:22]([C:23]([C:24]([C:25]([C:26]([C:27]([C:28]([C:29]([C:30]([C:31]([C:32](=[O:33])[N:100]([C@:99]([C@@:97]([C:96]([C:95]([C:94]([C:93]([C:92]([C:91]([C:90]([C:89]([C:88]([C:87]([C:86]([C:85]([C:84]([C:83]([C:82]([H:237])([H:238])[H:239])([H:235])[H:236])([H:233])[H:234])([H:231])[H:232])([H:229])[H:230])([H:227])[H:228])([H:225])[H:226])([H:223])[H:224])([H:221])[H:222])([H:219])[H:220])([H:217])[H:218])([H:215])[H:216])([H:213])[H:214])([H:211])[H:212])([H:209])[H:210])([O:98][H:201])[H:208])([C:101]([O:102][H:204])([H:205])[H:206])[H:207])[H:202])([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:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])([H:184])[H:185])([H:186])[H:187])([H:188])[H:189])([H:190])[H:191])([H:192])[H:193])([H:194])[H:195])([H:196])[H:197])([H:198])([H:199])[H:200]
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-E547 - 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].[#6:55]-[#6@:56](-[#7:57](-[H:99])-[H])(-[#6:58])-[H:102]>>[#6:1]-[#6:2](=[#8:3])-[#7:57](-[#6@@:56](-[#6:55])(-[#6:58])-[H:102])-[H:99]
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-R2297
[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]([C:19]([C:20]([C:21]([C:22]([C:23]([C:24]([C:25]([C:26]([C:27]([C:28]([C:29]([C:30]([C:31]([C:32](=[O:33])[S:34][C:35]([C:36]([N:37]([C:38](=[O:39])[C:40]([C:41]([N:42]([C:43](=[O:44])[C@:45]([O:46][H:103])([C:47]([C:48]([H:104])([H:105])[H:106])([C:49]([H:107])([H:108])[H:109])[C:50]([O:51][P:52](=[O:53])([O:54][H:110])[O:55][P:56](=[O:57])([O:58][H:111])[O:59][C:60]([C@@:61]1([H:112])[O:62][C@:63]([N:64]2:[C:65]([H:113]):[N:66]:[C:67]3:[C:68]([N:69]([H:114])[H:115]):[N:70]:[C:71]([H:116]):[N:72]:[C:73]:2:3)([H:117])[C@@:74]([O:75][H:118])([H:119])[C@@:76]1([O:77][P:78](=[O:79])([O:80][H:120])[O:81][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: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:189])([H:190])[H:191])([H:192])[H:193])([H:194])[H:195])([H:196])[H:197])([H:198])([H:199])[H:200].[H][N:100]([C@:99]([C@@:97]([C:96]([C:95]([C:94]([C:93]([C:92]([C:91]([C:90]([C:89]([C:88]([C:87]([C:86]([C:85]([C:84]([C:83]([C:82]([H:237])([H:238])[H:239])([H:235])[H:236])([H:233])[H:234])([H:231])[H:232])([H:229])[H:230])([H:227])[H:228])([H:225])[H:226])([H:223])[H:224])([H:221])[H:222])([H:219])[H:220])([H:217])[H:218])([H:215])[H:216])([H:213])[H:214])([H:211])[H:212])([H:209])[H:210])([O:98][H:201])[H:208])([C:101]([O:102][H:204])([H:205])[H:206])[H:207])[H:202]>>[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]([C:19]([C:20]([C:21]([C:22]([C:23]([C:24]([C:25]([C:26]([C:27]([C:28]([C:29]([C:30]([C:31]([C:32](=[O:33])[N:100]([C@:99]([C@@:97]([C:96]([C:95]([C:94]([C:93]([C:92]([C:91]([C:90]([C:89]([C:88]([C:87]([C:86]([C:85]([C:84]([C:83]([C:82]([H:237])([H:238])[H:239])([H:235])[H:236])([H:233])[H:234])([H:231])[H:232])([H:229])[H:230])([H:227])[H:228])([H:225])[H:226])([H:223])[H:224])([H:221])[H:222])([H:219])[H:220])([H:217])[H:218])([H:215])[H:216])([H:213])[H:214])([H:211])[H:212])([H:209])[H:210])([O:98][H:201])[H:208])([C:101]([O:102][H:204])([H:205])[H:206])[H:207])[H:202])([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:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])([H:184])[H:185])([H:186])[H:187])([H:188])[H:189])([H:190])[H:191])([H:192])[H:193])([H:194])[H:195])([H:196])[H:197])([H:198])([H:199])[H:200].[H][S:34][C:35]([C:36]([N:37]([C:38](=[O:39])[C:40]([C:41]([N:42]([C:43](=[O:44])[C@:45]([O:46][H:103])([C:47]([C:48]([H:104])([H:105])[H:106])([C:49]([H:107])([H:108])[H:109])[C:50]([O:51][P:52](=[O:53])([O:54][H:110])[O:55][P:56](=[O:57])([O:58][H:111])[O:59][C:60]([C@@:61]1([H:112])[O:62][C@:63]([N:64]2:[C:65]([H:113]):[N:66]:[C:67]3:[C:68]([N:69]([H:114])[H:115]):[N:70]:[C:71]([H:116]):[N:72]:[C:73]:2:3)([H:117])[C@@:74]([O:75][H:118])([H:119])[C@@:76]1([O:77][P:78](=[O:79])([O:80][H:120])[O:81][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]