SMIRKS
[H][O:12][C:11]1([H:69])[O:10][C@@:7]([C:8]([O:9][H:64])([H:65])[H:66])([H:67])[C@:5]([O:6][H:62])([H:63])[C@@:4]([O:3][C@:2]([C:1]([H:84])([H:85])[H:86])([C:29](=[O:30])[O:31][H:82])[H:83])([H:61])[C@:13]1([N:14]([C:15](=[O:16])[C:17]([N:18]([C:19](=[O:20])[O:21][C:22]([C:23]1:[C:24]([H:70]):[C:25]([H:71]):[C:26]([H:72]):[C:27]([H:73]):[C:28]:1[H:74])([H:75])[H:76])[H:77])([H:78])[H:79])[H:80])[H:81].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:42]([O:41][C:40]([C@@:39]1([H:96])[O:38][C@:37]([N:36]2:[C:35]([H:88]):[C:34]([H:87]):[C:33]([N:32]([H:101])[H:102]):[N:60]:[C:58]:2=[O:59])([H:89])[C@@:56]([O:57][H:99])([H:100])[C@@:54]1([O:55][H:97])[H:98])([H:94])[H:95])(=[O:43])[O:44][H:90]>>[C:1]([C@@:2]([O:3][C@@:4]1([H:61])[C@@:5]([O:6][H:62])([H:63])[C@:7]([C:8]([O:9][H:64])([H:65])[H:66])([H:67])[O:10][C:11]([O:12][P:42]([O:41][C:40]([C@@:39]2([H:96])[O:38][C@:37]([N:36]3:[C:35]([H:88]):[C:34]([H:87]):[C:33]([N:32]([H:101])[H:102]):[N:60]:[C:58]:3=[O:59])([H:89])[C@@:56]([O:57][H:99])([H:100])[C@@:54]2([O:55][H:97])[H:98])([H:94])[H:95])(=[O:43])[O:44][H:90])([H:69])[C@@:13]1([N:14]([C:15](=[O:16])[C:17]([N:18]([C:19](=[O:20])[O:21][C:22]([C:23]1:[C:24]([H:70]):[C:25]([H:71]):[C:26]([H:72]):[C:27]([H:73]):[C:28]:1[H:74])([H:75])[H:76])[H:77])([H:78])[H:79])[H:80])[H:81])([C:29](=[O:30])[O:31][H:82])[H:83])([H:84])([H:85])[H:86]
Derived Operators
EVODEX.1-F111 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -4 |
EVODEX.1-M8 - Mass Difference
-177.94322
EVODEX.1-E699 - Reaction Operator E
[#6:8]-[#8:10]-[H].([#8:25]-[#15:26](=[#8:27])(-[#8:28])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:39]-[#6@@:38](-[#6@@:23])(-[H:69])-[#6@:40](-[#6@:21])(-[#8:41])-[H:71])>>([#6:8]-[#8:10]-[#15:26](-[#8:25])(=[#8:27])-[#8:28].[#8:41]-[#6@:40](-[#6@:21])(-[H:71])-[#6@@:38](-[#6@@:23])(-[#8:39])-[H:69])
EVODEX.1-C1106 - Reaction Operator C
([H]-[#8:12].[#6@@:7]-[#6@:5].[#6@:2].[#6@:13]).[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:34]>>([#8:12]-[#15:34].[#6@@:2].[#6@@:5]-[#6@:7].[#6@@:13])
EVODEX.1-N1360 - Reaction Operator N
[H]-[#8:12]-[#6:11]1-[#8:10]-[#6@@:7](-[#6:8])(-[H:59])-[#6@:5](-[#8:6])(-[H:55])-[#6@@:4](-[#8:3]-[#6@:2](-[#6:1])(-[#6:21])-[H:67])-[#6@:13]-1(-[#7:14])-[H:65].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:34](-[#8:33])(=[#8:35])-[#8:36]>>[#6:1]-[#6@@:2](-[#8:3]-[#6@:4]1-[#6@@:5](-[#8:6])(-[H:55])-[#6@:7](-[#6:8])(-[H:59])-[#8:10]-[#6:11](-[#8:12]-[#15:34](-[#8:33])(=[#8:35])-[#8:36])-[#6@@:13]-1(-[#7:14])-[H:65])(-[#6:21])-[H:67]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R4440
[H][O:12][C:11]1([H:69])[O:10][C@@:7]([C:8]([O:9][H:64])([H:65])[H:66])([H:67])[C@:5]([O:6][H:62])([H:63])[C@@:4]([O:3][C@:2]([C:1]([H:84])([H:85])[H:86])([C:29](=[O:30])[O:31][H:82])[H:83])([H:61])[C@:13]1([N:14]([C:15](=[O:16])[C:17]([N:18]([C:19](=[O:20])[O:21][C:22]([C:23]1:[C:24]([H:70]):[C:25]([H:71]):[C:26]([H:72]):[C:27]([H:73]):[C:28]:1[H:74])([H:75])[H:76])[H:77])([H:78])[H:79])[H:80])[H:81].[N:32]([C:33]1:[C:34]([H:87]):[C:35]([H:88]):[N:36]([C@:37]2([H:89])[O:38][C@@:39]([C:40]([O:41][P:42](=[O:43])([O:44][H:90])[O:45][P:46](=[O:47])([O:48][H:91])[O:49][P:50](=[O:51])([O:52][H:92])[O:53][H:93])([H:94])[H:95])([H:96])[C@:54]([O:55][H:97])([H:98])[C@:56]2([O:57][H:99])[H:100]):[C:58](=[O:59]):[N:60]:1)([H:101])[H:102]>>[C:1]([C@@:2]([O:3][C@@:4]1([H:61])[C@@:5]([O:6][H:62])([H:63])[C@:7]([C:8]([O:9][H:64])([H:65])[H:66])([H:67])[O:10][C:11]([O:12][P:42]([O:41][C:40]([C@@:39]2([H:96])[O:38][C@:37]([N:36]3:[C:35]([H:88]):[C:34]([H:87]):[C:33]([N:32]([H:101])[H:102]):[N:60]:[C:58]:3=[O:59])([H:89])[C@@:56]([O:57][H:99])([H:100])[C@@:54]2([O:55][H:97])[H:98])([H:94])[H:95])(=[O:43])[O:44][H:90])([H:69])[C@@:13]1([N:14]([C:15](=[O:16])[C:17]([N:18]([C:19](=[O:20])[O:21][C:22]([C:23]1:[C:24]([H:70]):[C:25]([H:71]):[C:26]([H:72]):[C:27]([H:73]):[C:28]:1[H:74])([H:75])[H:76])[H:77])([H:78])[H:79])[H:80])[H:81])([C:29](=[O:30])[O:31][H:82])[H:83])([H:84])([H:85])[H:86].[H][O:45][P:46](=[O:47])([O:48][H:91])[O:49][P:50](=[O:51])([O:52][H:92])[O:53][H:93]