SMIRKS
[H][N:13]([C:12]([C:11]([C:10]([N:9]([C:8]([C:7]([C:6]([C:5]([N:4]([C:2]([C:1]([H:83])([H:84])[H:85])=[O:3])[H:82])([H:80])[H:81])([H:78])[H:79])([H:76])[H:77])([H:74])[H:75])[H:73])([H:71])[H:72])([H:69])[H:70])([H:67])[H:68])[H:65].[N:14]([C@@:15]([C:16]([C:17]([C:18](=[O:19])[N:20]([C@@:21]([C:22]([S:23][H:86])([H:87])[H:88])([C:24](=[O:25])[N:26]([C:27]([C:28](=[O:29])[O:30][H:89])([H:90])[H:91])[H:92])[H:93])[H:94])([H:95])[H:96])([H:97])[H:98])([C:31](=[O:32])[O:33][H:99])[H:100])([H:101])[H:102].[H]OP(=O)(O[H])O[P:53]([O:52][P:49]([O:48][C:47]([C@@:46]1([H:112])[O:45][C@:44]([N:43]2:[C:39]3:[N:38]:[C:37]([H:103]):[N:36]:[C:35]([N:34]([H:117])[H:118]):[C:40]:3:[N:41]:[C:42]:2[H:104])([H:105])[C@@:63]([O:64][H:115])([H:116])[C@@:61]1([O:62][H:113])[H:114])([H:110])[H:111])(=[O:50])[O:51][H:106])(=[O:54])[O:55][H:107]>>[C:1]([C:2](=[O:3])[N:4]([C:5]([C:6]([C:7]([C:8]([N:9]([C:10]([C:11]([C:12]([N:13]([C:28]([C:27]([N:26]([C:24]([C@@:21]([N:20]([C:18]([C:17]([C:16]([C@:15]([N:14]([H:101])[H:102])([C:31](=[O:32])[O:33][H:99])[H:100])([H:97])[H:98])([H:95])[H:96])=[O:19])[H:94])([C:22]([S:23][H:86])([H:87])[H:88])[H:93])=[O:25])[H:92])([H:90])[H:91])=[O:29])[H:65])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])[H:82])([H:83])([H:84])[H:85].[O:30]([P:53]([O:52][P:49]([O:48][C:47]([C@@:46]1([H:112])[O:45][C@:44]([N:43]2:[C:39]3:[N:38]:[C:37]([H:103]):[N:36]:[C:35]([N:34]([H:117])[H:118]):[C:40]:3:[N:41]:[C:42]:2[H:104])([H:105])[C@@:63]([O:64][H:115])([H:116])[C@@:61]1([O:62][H:113])[H:114])([H:110])[H:111])(=[O:50])[O:51][H:106])(=[O:54])[O:55][H:107])[H:89]
Derived Operators
EVODEX.1-F175 - Elemental Balance
| P | -1 |
| O | -4 |
| H | -3 |
EVODEX.1-M10 - Mass Difference
-97.97689
EVODEX.1-E845 - Reaction Operator E
([#8:59]-[#15:60](=[#8:61])(-[#8:62])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:69]-[#6@@:68](-[#6@@:53])(-[H:83])-[#6@:70](-[#6@:51])(-[#8:71])-[H:85]).([#6:19]-[#6@:20](-[#7:21])(-[#6:38])-[H:103].[#6:31]-[#6:32](=[#8:33])-[#8:34]-[H:92]).[#7:9](-[#6@:8])(-[H:114])-[H]>>([#7:9](-[#6@:8])(-[#6:32](-[#6:31])=[#8:33])-[H:114].[#7:21]-[#6@@:20](-[#6:19])(-[#6:38])-[H:103]).([#8:34](-[#15:60](-[#8:59])(=[#8:61])-[#8:62])-[H:92].[#8:71]-[#6@:70](-[#6@:51])(-[H:85])-[#6@@:68](-[#6@@:53])(-[#8:69])-[H:83])
EVODEX.1-C174 - Reaction Operator C
[H]-[#7:1].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:39].([#6:14]-[#8:16].[#6@@:7])>>([#7:1]-[#6:14].[#6@:7]).[#8:16]-[#15:39]
EVODEX.1-N1168 - Reaction Operator N
[H]-[#7:1](-[#6:2])-[H:54].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:39](-[#8:38])(=[#8:40])-[#8:41].([#7:6]-[#6@@:7](-[#6:8])(-[#6:17])-[H:81].[#6:13]-[#6:14](=[#8:15])-[#8:16]-[H:72])>>([#7:1](-[#6:2])(-[#6:14](-[#6:13])=[#8:15])-[H:54].[#6:8]-[#6@:7](-[#7:6])(-[#6:17])-[H:81]).[#8:16](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:72]
EVODEX.1-Em34 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Cm50 - Reaction Operator Cm
[#6:42]-[#8:44].[H]-[#7:47].[#8]-[#15:72]>>[#6:42]-[#7:47].[#8:44]-[#15:72]
EVODEX.1-Nm35 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7556
[H][N:13]([C:12]([C:11]([C:10]([N:9]([C:8]([C:7]([C:6]([C:5]([N:4]([C:2]([C:1]([H:83])([H:84])[H:85])=[O:3])[H:82])([H:80])[H:81])([H:78])[H:79])([H:76])[H:77])([H:74])[H:75])[H:73])([H:71])[H:72])([H:69])[H:70])([H:67])[H:68])[H:65].[N:14]([C@@:15]([C:16]([C:17]([C:18](=[O:19])[N:20]([C@@:21]([C:22]([S:23][H:86])([H:87])[H:88])([C:24](=[O:25])[N:26]([C:27]([C:28](=[O:29])[O:30][H:89])([H:90])[H:91])[H:92])[H:93])[H:94])([H:95])[H:96])([H:97])[H:98])([C:31](=[O:32])[O:33][H:99])[H:100])([H:101])[H:102].[N:34]([C:35]1:[N:36]:[C:37]([H:103]):[N:38]:[C:39]2:[C:40]:1:[N:41]:[C:42]([H:104]):[N:43]:2[C@:44]1([H:105])[O:45][C@@:46]([C:47]([O:48][P:49](=[O:50])([O:51][H:106])[O:52][P:53](=[O:54])([O:55][H:107])[O:56][P:57](=[O:58])([O:59][H:108])[O:60][H:109])([H:110])[H:111])([H:112])[C@:61]([O:62][H:113])([H:114])[C@:63]1([O:64][H:115])[H:116])([H:117])[H:118]>>[C:1]([C:2](=[O:3])[N:4]([C:5]([C:6]([C:7]([C:8]([N:9]([C:10]([C:11]([C:12]([N:13]([C:28]([C:27]([N:26]([C:24]([C@@:21]([N:20]([C:18]([C:17]([C:16]([C@:15]([N:14]([H:101])[H:102])([C:31](=[O:32])[O:33][H:99])[H:100])([H:97])[H:98])([H:95])[H:96])=[O:19])[H:94])([C:22]([S:23][H:86])([H:87])[H:88])[H:93])=[O:25])[H:92])([H:90])[H:91])=[O:29])[H:65])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])[H:82])([H:83])([H:84])[H:85].[O:30]([P:53]([O:52][P:49]([O:48][C:47]([C@@:46]1([H:112])[O:45][C@:44]([N:43]2:[C:39]3:[N:38]:[C:37]([H:103]):[N:36]:[C:35]([N:34]([H:117])[H:118]):[C:40]:3:[N:41]:[C:42]:2[H:104])([H:105])[C@@:63]([O:64][H:115])([H:116])[C@@:61]1([O:62][H:113])[H:114])([H:110])[H:111])(=[O:50])[O:51][H:106])(=[O:54])[O:55][H:107])[H:89].[H][O:56][P:57](=[O:58])([O:59][H:108])[O:60][H:109]