SMIRKS
[C:1]([S:2][C:3]([C@:4]([N:5]([C:6](=[O:7])[C:8]([C:9]([C@:10]([N:11]([H:54])[H:55])([C:12](=[O:13])[O:14][H:56])[H:57])([H:58])[H:59])([H:60])[H:61])[H:62])([C:15](=[O:16])[O:17][H:63])[H:64])([H:65])[H:66])([H:67])([H:68])[H:69].[N:23]([C:24]1:[N:25]:[C:26]([H:75]):[N:27]:[C:28]2:[C:29]:1:[N:30]:[C:31]([H:76]):[N:32]:2[C@:33]1([H:77])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:78])[O:41][P:42](=[O:43])([O:44][H:79])[O:45][P:46](=[O:47])([O:48][H:80])[O:49][H:81])([H:82])[H:83])([H:84])[C@:50]([O:51][H:85])([H:86])[C@:52]1([O:53][H:87])[H:88])([H:89])[H:90]>>[H]OC(=O)C([H])([H])N([H])[C:15]([C@:4]([C:3]([S:2][C:1]([H:67])([H:68])[H:69])([H:65])[H:66])([N:5]([C:6](=[O:7])[C:8]([C:9]([C@:10]([N:11]([H:54])[H:55])([C:12](=[O:13])[O:14][H:56])[H:57])([H:58])[H:59])([H:60])[H:61])[H:62])[H:64])=[O:16].[O:17]([P:42]([O:41][P:38]([O:37][C:36]([C@@:35]1([H:84])[O:34][C@:33]([N:32]2:[C:28]3:[N:27]:[C:26]([H:75]):[N:25]:[C:24]([N:23]([H:89])[H:90]):[C:29]:3:[N:30]:[C:31]:2[H:76])([H:77])[C@@:52]([O:53][H:87])([H:88])[C@@:50]1([O:51][H:85])[H:86])([H:82])[H:83])(=[O:39])[O:40][H:78])(=[O:43])[O:44][H:79])[H:63].[H][O:45][P:46](=[O:47])([O:48][H:80])[O:49][H:81]
Derived Operators
EVODEX.1-F268 - Elemental Balance
| O | 2 |
| C | 2 |
| N | 1 |
| H | 5 |
EVODEX.1-M50 - Mass Difference
75.03205000000001
EVODEX.1-E1012 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:105].([#8:68]-[#15:69](=[#8:70])(-[#8:71])-[#8:72]-[#15:73].[#8:78]-[#6@@:77](-[#6@@:62])(-[H:128])-[#6@:79](-[#6@:60])(-[#8:80])-[H:130])>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])-[H].([#8:44](-[#15:69](-[#8:68])(=[#8:70])-[#8:71])-[H:105].[#8:80]-[#6@:79](-[#6@:60])(-[H:130])-[#6@@:77](-[#6@@:62])(-[#8:78])-[H:128]).[#8:72](-[#15:73])-[H]
EVODEX.1-C816 - Reaction Operator C
[#6:7]-[#8:9].([#15:34]-[#8:37].[#6@:42]-[#6@:44])>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:7].[H]-[#8:37].([#8:9]-[#15:34].[#6@@:44]-[#6@@:42])
EVODEX.1-N1027 - Reaction Operator N
[#6:7](-[#6@:5])(=[#8:8])-[#8:9]-[H:51].([#8:33]-[#15:34](=[#8:35])(-[#8:36])-[#8:37]-[#15:38].[#8:43]-[#6@@:42](-[#6@@:27])(-[H:75])-[#6@:44](-[#6@:25])(-[#8:45])-[H:77])>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:7](-[#6@:5])=[#8:8].[H]-[#8:37]-[#15:38].([#8:9](-[#15:34](-[#8:33])(=[#8:35])-[#8:36])-[H:51].[#8:45]-[#6@:44](-[#6@:25])(-[H:77])-[#6@@:42](-[#6@@:27])(-[#8:43])-[H:75])
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-R7712
[C:1]([S:2][C:3]([C@:4]([N:5]([C:6](=[O:7])[C:8]([C:9]([C@:10]([N:11]([H:54])[H:55])([C:12](=[O:13])[O:14][H:56])[H:57])([H:58])[H:59])([H:60])[H:61])[H:62])([C:15](=[O:16])[O:17][H:63])[H:64])([H:65])[H:66])([H:67])([H:68])[H:69].[H][N:18]([C:19]([C:20](=[O:21])[O:22][H:70])([H:71])[H:72])[H:73].[N:23]([C:24]1:[N:25]:[C:26]([H:75]):[N:27]:[C:28]2:[C:29]:1:[N:30]:[C:31]([H:76]):[N:32]:2[C@:33]1([H:77])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:78])[O:41][P:42](=[O:43])([O:44][H:79])[O:45][P:46](=[O:47])([O:48][H:80])[O:49][H:81])([H:82])[H:83])([H:84])[C@:50]([O:51][H:85])([H:86])[C@:52]1([O:53][H:87])[H:88])([H:89])[H:90]>>[C:1]([S:2][C:3]([C@:4]([N:5]([C:6](=[O:7])[C:8]([C:9]([C@:10]([N:11]([H:54])[H:55])([C:12](=[O:13])[O:14][H:56])[H:57])([H:58])[H:59])([H:60])[H:61])[H:62])([C:15](=[O:16])[N:18]([C:19]([C:20](=[O:21])[O:22][H:70])([H:71])[H:72])[H:73])[H:64])([H:65])[H:66])([H:67])([H:68])[H:69].[O:17]([P:42]([O:41][P:38]([O:37][C:36]([C@@:35]1([H:84])[O:34][C@:33]([N:32]2:[C:28]3:[N:27]:[C:26]([H:75]):[N:25]:[C:24]([N:23]([H:89])[H:90]):[C:29]:3:[N:30]:[C:31]:2[H:76])([H:77])[C@@:52]([O:53][H:87])([H:88])[C@@:50]1([O:51][H:85])[H:86])([H:82])[H:83])(=[O:39])[O:40][H:78])(=[O:43])[O:44][H:79])[H:63].[H][O:45][P:46](=[O:47])([O:48][H:80])[O:49][H:81]