SMIRKS
[H][N:7]([C@@:6]([C:5]([C:4]([C:3]([C:2]([N:1]([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:71])[H:72])([H:69])[H:70])([C:8](=[O:9])[O:10][H:67])[H:68])[H:65].[N:23]([C:24]1:[N:25]:[C:26]([H:79]):[N:27]:[C:28]2:[C:29]:1:[N:30]:[C:31]([H:80]):[N:32]:2[C@:33]1([H:81])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:82])[O:41][P:42](=[O:43])([O:44][H:83])[O:45][P:46](=[O:47])([O:48][H:84])[O:49][H:85])([H:86])[H:87])([H:88])[C@:50]([O:51][H:89])([H:90])[C@:52]1([O:53][H:91])[H:92])([H:93])[H:94]>>[H]C1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:7]([C@@:6]([C:5]([C:4]([C:3]([C:2]([N:1]([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:71])[H:72])([H:69])[H:70])([C:8](=[O:9])[O:10][H:67])[H:68])[H:65])N([H])[H]):C([H]):C:1[H].[H]O[P:42]([O:41][P:38]([O:37][C:36]([C@@:35]1([H:88])[O:34][C@:33]([N:32]2:[C:28]3:[N:27]:[C:26]([H:79]):[N:25]:[C:24]([N:23]([H:93])[H:94]):[C:29]:3:[N:30]:[C:31]:2[H:80])([H:81])[C@@:52]([O:53][H:91])([H:92])[C@@:50]1([O:51][H:89])[H:90])([H:86])[H:87])(=[O:39])[O:40][H:82])(=[O:43])[O:44][H:83].[H][O:45][P:46](=[O:47])([O:48][H:84])[O:49][H:85]
Derived Operators
EVODEX.1-F194 - Elemental Balance
| O | 2 |
| C | 9 |
| N | 1 |
| H | 11 |
EVODEX.1-M126 - Mass Difference
165.07903
EVODEX.1-E892 - Reaction Operator E
[#7:1](-[#6@@:2])(-[H:56])-[H].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8:42]-[#15:43].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:69])-[#6@:49](-[#6@:30])(-[#8:50])-[H:71])>>[#7:1](-[#6@@:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])=[#8])-[H:56].([#8](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H].[#8:50]-[#6@:49](-[#6@:30])(-[H:71])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:69]).[#8:42](-[#15:43])-[H]
EVODEX.1-C843 - Reaction Operator C
[H]-[#7:1].([#15:39]-[#8:42].[#6@:47]-[#6@:49])>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].([H]-[#8]-[#15:39].[#6@@:49]-[#6@@:47]).[H]-[#8:42]
EVODEX.1-N1054 - Reaction Operator N
[H]-[#7:1](-[#6@@:2])-[H:56].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8:42]-[#15:43].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:69])-[#6@:49](-[#6@:30])(-[#8:50])-[H:71])>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1](-[#6@@:2])-[H:56])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].([H]-[#8]-[#15:39](-[#8:38])(=[#8:40])-[#8:41].[#8:50]-[#6@:49](-[#6@:30])(-[H:71])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:69]).[H]-[#8:42]-[#15:43]
EVODEX.1-Em22 - Reaction Operator Em
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
EVODEX.1-Cm36 - Reaction Operator Cm
[H]-[#7:47].[#15:74]-[#8:77]>>[#6]-[#7:47].[#8]-[#15:74].[H]-[#8:77]
EVODEX.1-Nm22 - Reaction Operator Nm
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
Source Full Reactions
EVODEX.1-R7782
[N:11]([C@@:12]([C:13]([C:14]1:[C:15]([H:54]):[C:16]([H:55]):[C:17]([H:56]):[C:18]([H:57]):[C:19]:1[H:58])([H:59])[H:60])([C:20](=[O:21])[O:22][H:61])[H:62])([H:63])[H:64].[H][N:7]([C@@:6]([C:5]([C:4]([C:3]([C:2]([N:1]([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:71])[H:72])([H:69])[H:70])([C:8](=[O:9])[O:10][H:67])[H:68])[H:65].[N:23]([C:24]1:[N:25]:[C:26]([H:79]):[N:27]:[C:28]2:[C:29]:1:[N:30]:[C:31]([H:80]):[N:32]:2[C@:33]1([H:81])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:82])[O:41][P:42](=[O:43])([O:44][H:83])[O:45][P:46](=[O:47])([O:48][H:84])[O:49][H:85])([H:86])[H:87])([H:88])[C@:50]([O:51][H:89])([H:90])[C@:52]1([O:53][H:91])[H:92])([H:93])[H:94]>>[N:1]([C:2]([C:3]([C:4]([C:5]([C@:6]([N:7]([C:20]([C@@:12]([N:11]([H:63])[H:64])([C:13]([C:14]1:[C:15]([H:54]):[C:16]([H:55]):[C:17]([H:56]):[C:18]([H:57]):[C:19]:1[H:58])([H:59])[H:60])[H:62])=[O:21])[H:65])([C:8](=[O:9])[O:10][H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([H:77])[H:78].[O:22]([P:42]([O:41][P:38]([O:37][C:36]([C@@:35]1([H:88])[O:34][C@:33]([N:32]2:[C:28]3:[N:27]:[C:26]([H:79]):[N:25]:[C:24]([N:23]([H:93])[H:94]):[C:29]:3:[N:30]:[C:31]:2[H:80])([H:81])[C@@:52]([O:53][H:91])([H:92])[C@@:50]1([O:51][H:89])[H:90])([H:86])[H:87])(=[O:39])[O:40][H:82])(=[O:43])[O:44][H:83])[H:61].[H][O:45][P:46](=[O:47])([O:48][H:84])[O:49][H:85]