SMIRKS
[C:1]([N:2]([C:3]([C:4]1:[C:5]([H:79]):[N:6]:[C:7]2:[N:8]:[C:9](=[N:10][H:80]):[N:11]([H:81]):[C:12]([N:13]([H:82])[H:83]):[C:14]:2:[N:15]:1)([H:84])[H:85])[C:16]1:[C:17]([H:86]):[C:18]([H:87]):[C:19]([C:20](=[O:21])[N:22]([C:23]([C:24]([N:25]([C:26](=[O:27])[C:28]([P:29](=[O:30])([O:31][H:88])[O:32][H:89])([H:90])[H:91])[H:92])([H:93])[H:94])([C:33](=[O:34])[O:35][H:95])[H:96])[H:97]):[C:36]([H:98]):[C:37]:1[H:99])([H:100])([H:101])[H:102].[N:48]([C:49]1:[N:50]:[C:51]([H:112]):[N:52]:[C:53]2:[C:54]:1:[N:55]:[C:56]([H:113]):[N:57]:2[C@:58]1([H:114])[O:59][C@@:60]([C:61]([O:62][P:63](=[O:64])([O:65][H:115])[O:66][P:67](=[O:68])([O:69][H:116])[O:70][P:71](=[O:72])([O:73][H:117])[O:74][H:118])([H:119])[H:120])([H:121])[C@:75]([O:76][H:122])([H:123])[C@:77]1([O:78][H:124])[H:125])([H:126])[H:127]>>[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:33]([C:23]([N:22]([C:20]([C:19]1:[C:18]([H:87]):[C:17]([H:86]):[C:16]([N:2]([C:1]([H:100])([H:101])[H:102])[C:3]([C:4]2:[C:5]([H:79]):[N:6]:[C:7]3:[N:8]:[C:9](=[N:10][H:80]):[N:11]([H:81]):[C:12]([N:13]([H:82])[H:83]):[C:14]:3:[N:15]:2)([H:84])[H:85]):[C:37]([H:99]):[C:36]:1[H:98])=[O:21])[H:97])([C:24]([N:25]([C:26](=[O:27])[C:28]([P:29](=[O:30])([O:31][H:88])[O:32][H:89])([H:90])[H:91])[H:92])([H:93])[H:94])[H:96])=[O:34].[O:35]([P:67]([O:66][P:63]([O:62][C:61]([C@@:60]1([H:121])[O:59][C@:58]([N:57]2:[C:53]3:[N:52]:[C:51]([H:112]):[N:50]:[C:49]([N:48]([H:126])[H:127]):[C:54]:3:[N:55]:[C:56]:2[H:113])([H:114])[C@@:77]([O:78][H:124])([H:125])[C@@:75]1([O:76][H:122])[H:123])([H:119])[H:120])(=[O:64])[O:65][H:115])(=[O:68])[O:69][H:116])[H:95].[H][O:70][P:71](=[O:72])([O:73][H:117])[O:74][H:118]
Derived Operators
EVODEX.1-F179 - Elemental Balance
| O | 4 |
| C | 5 |
| N | 1 |
| H | 9 |
EVODEX.1-M35 - Mass Difference
147.05317
EVODEX.1-E867 - Reaction Operator E
[#6:27](-[#6@@:25])(=[#8:28])-[#8:29]-[H:87].([#8:58]-[#15:59](=[#8:60])(-[#8:61])-[#8:62]-[#15:63].[#8:68]-[#6@@:67](-[#6@@:52])(-[H:116])-[#6@:69](-[#6@:50])(-[#8:70])-[H:118])>>[#6:27](-[#6@@:25])(=[#8:28])-[#7](-[#6@@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].([#8:29](-[#15:59](-[#8:58])(=[#8:60])-[#8:61])-[H:87].[#8:70]-[#6@:69](-[#6@:50])(-[H:118])-[#6@@:67](-[#6@@:52])(-[#8:68])-[H:116]).[#8:62](-[#15:63])-[H]
EVODEX.1-C1464 - Reaction Operator C
[#6:33]-[#8:35].([#15:67]-[#8:70].[#6@:75]-[#6@:77])>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:33].([#8:35]-[#15:67].[#6@@:77]-[#6@@:75]).[H]-[#8:70]
EVODEX.1-N1875 - Reaction Operator N
[#6:23]-[#6:33](=[#8:34])-[#8:35]-[H:95].([#8:66]-[#15:67](=[#8:68])(-[#8:69])-[#8:70]-[#15:71].[#8:76]-[#6@@:75](-[#6@@:60])(-[H:123])-[#6@:77](-[#6@:58])(-[#8:78])-[H:125])>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:33](-[#6:23])=[#8:34].([#8:35](-[#15:67](-[#8:66])(=[#8:68])-[#8:69])-[H:95].[#8:78]-[#6@:77](-[#6@:58])(-[H:125])-[#6@@:75](-[#6@@:60])(-[#8:76])-[H:123]).[H]-[#8:70]-[#15:71]
EVODEX.1-Em24 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#8:71]-[#15:72](=[#8:73])(-[#8:74])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74].[H]-[#8:75]-[#15:76]
EVODEX.1-Cm38 - Reaction Operator Cm
[#6:42]-[#8:44].[#15:72]-[#8:75]>>[#7]-[#6:42].[#8:44]-[#15:72].[H]-[#8:75]
EVODEX.1-Nm24 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#8:71]-[#15:72](=[#8:73])(-[#8:74])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74].[H]-[#8:75]-[#15:76]
Source Full Reactions
EVODEX.1-R7612
[C:1]([N:2]([C:3]([C:4]1:[C:5]([H:79]):[N:6]:[C:7]2:[N:8]:[C:9](=[N:10][H:80]):[N:11]([H:81]):[C:12]([N:13]([H:82])[H:83]):[C:14]:2:[N:15]:1)([H:84])[H:85])[C:16]1:[C:17]([H:86]):[C:18]([H:87]):[C:19]([C:20](=[O:21])[N:22]([C:23]([C:24]([N:25]([C:26](=[O:27])[C:28]([P:29](=[O:30])([O:31][H:88])[O:32][H:89])([H:90])[H:91])[H:92])([H:93])[H:94])([C:33](=[O:34])[O:35][H:95])[H:96])[H:97]):[C:36]([H:98]):[C:37]:1[H:99])([H:100])([H:101])[H:102].[H][N:38]([C@@:39]([C:40]([C:41]([C:42](=[O:43])[O:44][H:103])([H:104])[H:105])([H:106])[H:107])([C:45](=[O:46])[O:47][H:108])[H:109])[H:110].[N:48]([C:49]1:[N:50]:[C:51]([H:112]):[N:52]:[C:53]2:[C:54]:1:[N:55]:[C:56]([H:113]):[N:57]:2[C@:58]1([H:114])[O:59][C@@:60]([C:61]([O:62][P:63](=[O:64])([O:65][H:115])[O:66][P:67](=[O:68])([O:69][H:116])[O:70][P:71](=[O:72])([O:73][H:117])[O:74][H:118])([H:119])[H:120])([H:121])[C@:75]([O:76][H:122])([H:123])[C@:77]1([O:78][H:124])[H:125])([H:126])[H:127]>>[C:1]([N:2]([C:3]([C:4]1:[C:5]([H:79]):[N:6]:[C:7]2:[N:8]:[C:9](=[N:10][H:80]):[N:11]([H:81]):[C:12]([N:13]([H:82])[H:83]):[C:14]:2:[N:15]:1)([H:84])[H:85])[C:16]1:[C:17]([H:86]):[C:18]([H:87]):[C:19]([C:20](=[O:21])[N:22]([C:23]([C:24]([N:25]([C:26](=[O:27])[C:28]([P:29](=[O:30])([O:31][H:88])[O:32][H:89])([H:90])[H:91])[H:92])([H:93])[H:94])([C:33](=[O:34])[N:38]([C@@:39]([C:40]([C:41]([C:42](=[O:43])[O:44][H:103])([H:104])[H:105])([H:106])[H:107])([C:45](=[O:46])[O:47][H:108])[H:109])[H:110])[H:96])[H:97]):[C:36]([H:98]):[C:37]:1[H:99])([H:100])([H:101])[H:102].[O:35]([P:67]([O:66][P:63]([O:62][C:61]([C@@:60]1([H:121])[O:59][C@:58]([N:57]2:[C:53]3:[N:52]:[C:51]([H:112]):[N:50]:[C:49]([N:48]([H:126])[H:127]):[C:54]:3:[N:55]:[C:56]:2[H:113])([H:114])[C@@:77]([O:78][H:124])([H:125])[C@@:75]1([O:76][H:122])[H:123])([H:119])[H:120])(=[O:64])[O:65][H:115])(=[O:68])[O:69][H:116])[H:95].[H][O:70][P:71](=[O:72])([O:73][H:117])[O:74][H:118]