forked from enviPath/enviPy
jebus
762a6b7baf
Fixes #90 Fixes #91 Fixes #115 Fixes #104 Co-authored-by: Tim Lorsbach <tim@lorsba.ch> Reviewed-on: enviPath/enviPy#116
12304 lines
564 KiB
JSON
12304 lines
564 KiB
JSON
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}, {
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:34.949" ,
|
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"name" : "Eawag-Soil-0021-esoil0077" ,
|
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"reviewStatus" : "unreviewed" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/52719999-7577-4396-9278-f44f85eb6b90" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:50.418" ,
|
|
"name" : "bt0021-3858" ,
|
|
"reactantFilterSmarts" : "[$(OC1C=CC=CC1O),$([O-]C(=O)C=CC=CC([O-])=O)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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}, {
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"creationDate" : "2022-08-22 12:41:08.904" ,
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"description" : " " ,
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|
|
"identifier" : "simple-rule" ,
|
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"lastModified" : "2022-08-22 12:41:09.406" ,
|
|
"name" : "bt0255-2690.3" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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}, {
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"description" : " " ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/45779a84-595b-4269-9383-51d59806e2e9" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:27.214" ,
|
|
"name" : "bt0275-899" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
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}, {
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|
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:53.286" ,
|
|
"name" : "bt0312" ,
|
|
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|
|
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|
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|
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{
|
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"identifier" : "simple-rule" ,
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|
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"name" : "bt0312-3818" ,
|
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}
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"name" : "bt0340" ,
|
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{
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}
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"name" : "bt0405-3633" ,
|
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"identifier" : "simple-rule" ,
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|
|
"name" : "bt0351-4118" ,
|
|
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|
|
"name" : "bt0218-3579" ,
|
|
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|
|
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|
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"identifier" : "simple-rule" ,
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|
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"name" : "bt0257-3855.4" ,
|
|
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}, {
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|
"identifier" : "simple-rule" ,
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|
|
"name" : "bt0438-4230" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/21aaf217-a689-47e5-b1a1-51c6938832c3" ,
|
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"identifier" : "simple-rule" ,
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|
|
"name" : "bt0067-4013" ,
|
|
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|
|
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|
|
"smirks" : "[H:5][#7:1](-[#6,#7:7])-[#6:3](-[#1,#6:6])=[O:4]>>[#8-]-[#6:3](-[#1,#6:6])=[O:4].[H:5][#7:1]-[#6,#7:7]"
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|
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"name" : "bt0260" ,
|
|
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{
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|
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|
|
}
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"identifier" : "simple-rule" ,
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|
|
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|
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|
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|
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|
|
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|
|
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|
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|
|
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|
|
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|
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|
|
"name" : "bt0210" ,
|
|
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|
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{
|
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|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:59.867" ,
|
|
"name" : "bt0210-3411" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
|
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|
|
}
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|
|
"identifier" : "parallel-rule" ,
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|
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|
|
"name" : "bt0013" ,
|
|
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|
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{
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|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:52.761" ,
|
|
"name" : "bt0013-esoil0023" ,
|
|
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|
|
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|
|
"smirks" : "[H][#6:6]1:[#6:5]([H]):[#6:4]([H]):[#6:3]([H]):[#6:2]([H]):[#6:1]:1-[#8:7]-[#6:8]1:[#6:9]:[#6:10]:[#6:11]:[#6:12]:[#6:13]:1>>[H][#6:6]1:[#6:5]([H]):[#6:4](-[#8]):[#6:3]([H]):[#6:2]([H]):[#6:1]:1-[#8:7]-[#6:8]1:[#6:9]:[#6:10]:[#6:11]:[#6:12]:[#6:13]:1"
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} ,
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{
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:53.059" ,
|
|
"name" : "bt0013-esoil0079" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
|
"smirks" : "[H][#6:6]1:[#6:5]([H]):[#6:4]([H]):[#6:3]([H]):[#6:2]([H]):[#6:1]:1-[#8:7]-[#6:8]1:[#7:9]:[#7:10]:[#6:11]:[#6:12]:1>>[H][#6:6]1:[#6:5]([H]):[#6:4](-[#8]):[#6:3]([H]):[#6:2]([H]):[#6:1]:1-[#8:7]-[#6:8]1:[#7:9]:[#7:10]:[#6:11]:[#6:12]:1"
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} ,
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{
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:53.386" ,
|
|
"name" : "bt0013-esoil0081" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6:6]1:[#6:5]([H]):[#6:4]([H]):[#6:3]:[#6:2]([H]):[#6:1]:1-[#7:7]1-[#6:8](=[#8:9])-[#6:10]-[#8:11]-[#6:12](=[#8:13])-1>>[H][#6:6]1:[#6:5]([H]):[#6:4](-[#8]):[#6:3]([H]):[#6:2]([H]):[#6:1]:1-[#7:7]1-[#6:8](=[#8:9])-[#6:10]-[#8:11]-[#6:12](=[#8:13])-1"
|
|
} ,
|
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{
|
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|
|
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|
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:53.749" ,
|
|
"name" : "bt0013-esoil0082" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6:6]1:[#6:5]([H]):[#6:4]([H]):[#6:3]([H]):[#6:2]([H]):[#6:1]:1-[#7:7]-[#6:8]1:[#7:9]:[#6:10]:[#6:11]:[#6:12]:[#7:13]:1>>[H][#6:6]1:[#6:5]([H]):[#6:4](-[#8]):[#6:3]([H]):[#6:2]([H]):[#6:1]:1-[#7:7]-[#6:8]1:[#7:9]:[#6:10]:[#6:11]:[#6:12]:[#7:13]:1"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:53.803" ,
|
|
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|
|
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/0c07421f-7f92-450b-92e4-6d57dd81829c" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:54.579" ,
|
|
"name" : "bt0013-esoil0084" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:6]([H])1:[#6:5]([H]):[#6:4]([H]):[#7:3]:[#6:2]([H]):[#6:1]:1-[#6:7]=[#7:8]-[#7:9]>>[#6:6]([H])1=[#6:5]([H])-[#6:4](=[#8])-[#7:3]([H])-[#6:2]([H])=[#6:1]-1-[#6:7]=[#7:8]-[#7:9]"
|
|
} ,
|
|
{
|
|
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|
|
"creationDate" : "2022-08-22 12:40:54.61" ,
|
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"description" : " " ,
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/af48de06-b196-40ba-86b9-78ea2d75b405" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:54.894" ,
|
|
"name" : "bt0013-4165" ,
|
|
"productFilterSmarts" : "[$(C!@-c1cc(O)c2ccccc2c1!@-C)]" ,
|
|
"reactantFilterSmarts" : "[$([O-][N+](=O)c1ccccc1),$(Oc1cccc(O)c1),$([#8]~C(@-[#6])@-c1ccccc1),$(O=C1Cc2ccccc2C1),$(C!@-c1cc(!@-C)cc(!@-C)c1),$([#1,#8]~C(C([#8-])=O)c1ccccc1C([#8-])=O),$([#6]-c1[c;H1]ncc(-[#6])c1),$(O[C;H2][C;H2]c1ccccc1),$([#1A]C([#1A])[C;H2][C;H2]c1ccccc1),$(C-,=C-,=C(-,=[*,#1])c1ccccc1)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][c:1]1[c:6]([H])[c:7]([H])[c:4](!@-[#6:9])[c:5]([H])[c:8]1[H]>>[#6:9]!@-[c:4]1[c:7]([H])[c:6]([H])[c:1](-[#8]([H]))[c:8]([H])[c:5]1[H]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:54.969" ,
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|
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|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/8a5856b6-5780-4f76-a5ec-6acf063cc1fa" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:55.268" ,
|
|
"name" : "bt0013-4165.2" ,
|
|
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|
|
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|
|
"smirks" : "[H][c:1]1[c:6][c:7][c:4](!@-[#6:9])[c:5][n:8]1>>[#6:9]!@-[c:4]1[c:7][c:6][c:1](-[#8]([H]))[n:8][c:5]1"
|
|
}
|
|
]
|
|
}, {
|
|
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|
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|
|
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|
|
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/cf95f7af-24db-400b-ab19-aa7617c54d8e" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:50.692" ,
|
|
"name" : "bt0051-esoil0071" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8]([H])-[#6](=[#8])-[#6:1]-[#8:2]-[#6:3]1:[#6:4](-[H,#17,#9:9]):[#6:5]:[#6:6](-[H,#17,#9:10]):[#6:7]:[#6,#7:8]:1>>[#6:1]([H])([H])([H])-[#8:2]-[#6:3]1:[#6:4](-[H,#17:9]):[#6:5]:[#6:6](-[H,#17:10]):[#6:7]:[#6,#7:8]:1"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:43:11.974" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/f377eb53-1265-4ea4-a7f4-b6aa7fa16131" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:12.251" ,
|
|
"name" : "bt0375" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
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|
|
"creationDate" : "2022-08-22 12:41:22.41" ,
|
|
"description" : " " ,
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|
"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/7022ea32-c50e-4edc-bd22-16c1eb218eb7" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:22.939" ,
|
|
"name" : "bt0375-3152" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][c:1]1[c:5][c:6][c:7][o:4]1>>[#8]([H])-[c:1]1[c:5][c:6][c:7][o:4]1"
|
|
}
|
|
]
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:42:56.189" ,
|
|
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/5f9e49ca-8cc9-4647-9cf3-73a9cb4899a7" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:56.44" ,
|
|
"name" : "bt0051" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
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|
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|
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|
|
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|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/4b78ada7-e95f-4d74-9101-909cdeb8b312" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:50.027" ,
|
|
"name" : "bt0051-esoil0073" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8]([H])-[#6](=[#8])-[#6;!r:1]([H])([H])-[#16;!r:2](-[#6;!r:4])=[#8:3]>>[#6;!r:1]([H])([H])([H])-[#16;!r:2](-[#6;!r:4])=[#8:3]"
|
|
} ,
|
|
{
|
|
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|
|
"creationDate" : "2022-08-22 12:40:50.09" ,
|
|
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|
|
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/a62351aa-4a6f-479a-bde2-58a6bab873b3" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:50.363" ,
|
|
"name" : "bt0051-esoil0003" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8]([H])-[#6](=[#8])-[#6:1]1:[#7:2]:[#7:3]:[#6:4](-[#7,#16:6]-[#7,#16:7]):[#7:5]:1>>[H][#6:1]1:[#7:2]:[#7:3]:[#6:4](-[#7,#16:6]-[#7,#16:7]):[#7:5]:1"
|
|
} ,
|
|
{
|
|
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|
|
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|
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|
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|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/cf95f7af-24db-400b-ab19-aa7617c54d8e" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:50.692" ,
|
|
"name" : "bt0051-esoil0071" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8]([H])-[#6](=[#8])-[#6:1]-[#8:2]-[#6:3]1:[#6:4](-[H,#17,#9:9]):[#6:5]:[#6:6](-[H,#17,#9:10]):[#6:7]:[#6,#7:8]:1>>[#6:1]([H])([H])([H])-[#8:2]-[#6:3]1:[#6:4](-[H,#17:9]):[#6:5]:[#6:6](-[H,#17:10]):[#6:7]:[#6,#7:8]:1"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:50.741" ,
|
|
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|
"engine" : "ambit" ,
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|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/1619b42e-0ced-4bb7-b70e-8d279561419c" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:51.08" ,
|
|
"name" : "bt0051-3093" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H:9][#6:1](-[#6:5]([H])=[#6:6]([H])-[#6:7]=[O:8])-[#6](-[#8-])=O>>[H:9][#6:1]-[#6:5]([H])=[#6:6]([H])-[#6:7]=[O:8]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:51.131" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/cd7d70aa-a06d-45f7-ac81-a00423084601" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:51.404" ,
|
|
"name" : "bt0051-3501" ,
|
|
"reactantFilterSmarts" : "[$([#1A]C([#6])(O)C([#8-])=O)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:6]-[#6;R0;!$(C(N)(CCC(=O)NC(CS)C(=O)NCC([O-])=O)C([O-])=O):1](-[#7,#8:5])-[#6](-[#8-])=O>>[#6:6]-[#6;R0:1]-[#7,#8:5]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:51.472" ,
|
|
"description" : " " ,
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|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/af84e135-5f84-465f-998f-486970e2b76b" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:51.736" ,
|
|
"name" : "bt0051-3151" ,
|
|
"reactantFilterSmarts" : "[$([#8-]C(=O)C1=[CH1][CH1]=C([#1,#7,#8,F,Cl,Br,I])[CH1]=[CH1]1),$(OC1=C(C=C([#1,#8])C=[CH1]1)C([#8-])=O),$(C1=CC2=C(C=C1)C=CC=C2),$([#8-]C(=O)C1=CC=CC=C1[#6,#7,F,Cl,Br,I])]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[O-]-[C](=O)-[c;!$(c1(C(=O)[O-])ccccn1)!$(c1(C(=O)[O-])cccnc1):1](:[#6,#7,#8,#16;a:5]):[c:6]>>[#6,#7,#8,#16;a:5]:[c:1]:[c:6]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:51.793" ,
|
|
"description" : " " ,
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|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/98871fea-1eb1-49bc-8816-9f1763d7055a" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:52.094" ,
|
|
"name" : "bt0051-3573" ,
|
|
"reactantFilterSmarts" : "[$([H]C[C;R0](=O)[CH2]C([#8-])=O),$([O-]C(=O)CC(=O)C=CC([O-])=O),$(OC1[#6]=,:[#6]-[#6]=,:[#6]C1O),$(CC(O)(O)C(O)=O),$([#1A]C([#6])(O)C([#8-])=O)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6,#8:6]=,:[#6:5]-[#6;!$(C([#1,#8])([H])(C([O-])=O)c1ccccc1)!$(C(C(=O)[O-])[C;R0]=[C;R0]):1]-[#6](-[#8-])=O>>[#6,#8:6]=,:[#6:5]-[#6:1]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:39.255" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/ab5aa4f8-7b7e-4e0b-a643-7c96d3538f95" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:39.52" ,
|
|
"name" : "bt0280-2426" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#8:6]\\[#6:5]=[#7:1]\\[#6](-[#8-])=O>>[#7:1]-[#6:5]=[O:6]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
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"identifier" : "simple-rule" ,
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
"identifier" : "simple-rule" ,
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|
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|
|
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|
|
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|
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|
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|
}
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/c8a7d284-1a06-4eba-a0b5-69751de80f0c" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:59.225" ,
|
|
"name" : "bt0079-1087" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
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"smirks" : "[H][#8:2]-[#7:1]([H])-[c:5]1[c:6][c:9][c:8][c:10][c:7]1>>[O:2]=[#7:1]-[c:5]1[c:6][c:9][c:8][c:10][c:7]1"
|
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}, {
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"creationDate" : "2022-08-22 12:42:57.91" ,
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"description" : "no description" ,
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:58.158" ,
|
|
"name" : "Eawag-Soil-0019" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
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"simpleRules" : [
|
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{
|
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"aliases" : [ ] ,
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"creationDate" : "2022-08-22 12:40:57.965" ,
|
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"description" : "no description" ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/455abe96-88fc-4f86-826a-fa93fa91dcc6" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:58.249" ,
|
|
"name" : "Eawag-Soil-0019-esoil0060" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
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"smirks" : "[#7X3&r5,#7X3&r6:1]([H])>>[#7X3&r5,#7X3&r6:1]@-[#6]([H])([H])([H])"
|
|
}
|
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]
|
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}, {
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"aliases" : [ ] ,
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"creationDate" : "2022-08-22 12:41:27.264" ,
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/19f242b6-2554-4da8-860a-3fe9a7a6ad1d" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:27.713" ,
|
|
"name" : "bt0063-2552" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:7]-[#6:2]([H])[N;X4+:1]([#6:4]([H])([H])([H]))([#6:5]([H])([H])([H]))[#6:6]([H])([H])([H])>>[#6:7]-[#6:2]=O.[#6:5]([H])([H])([H])-[#7;X3:1](-[#6:4]([H])([H])([H]))-[#6:6]([H])([H])([H])"
|
|
}, {
|
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"aliases" : [ ] ,
|
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"creationDate" : "2022-08-22 12:42:23.634" ,
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/5004079d-63d1-4938-8fb3-91ce90c97d62" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:23.91" ,
|
|
"name" : "bt0031-1217" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "N#C[c:4]1[c:8][c:7][c:6][c:10][c:9]1>>[H][#8]-[c:4]1[c:8][c:7][c:6][c:10][c:9]1"
|
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}, {
|
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"aliases" : [ ] ,
|
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"creationDate" : "2022-08-22 12:43:59.648" ,
|
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"description" : " " ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/53160f50-666b-4cc6-ad21-d7e06aacc7de" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:59.905" ,
|
|
"name" : "bt0334" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
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"aliases" : [ ] ,
|
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"creationDate" : "2022-08-22 12:42:25.328" ,
|
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"description" : " " ,
|
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"engine" : "ambit" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/f7369883-0f59-4787-98e2-4a7bc3dedfd2" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:25.612" ,
|
|
"name" : "bt0334-3582" ,
|
|
"reactantFilterSmarts" : "[$([H]O[#6;H2])]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1]([H])([H])([H])[#6;AH2:4]([H])([H])>>[#6;A:4]([H])([H])[#6:1]([H])([H])-[#8]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
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"creationDate" : "2022-08-22 12:42:22.367" ,
|
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"description" : " " ,
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"engine" : "ambit" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/3479c399-6bf0-4fda-bdf2-8c29926d56ec" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:22.943" ,
|
|
"name" : "bt0216-3640" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6:1](-[#6:2]([H])([H])([H]))-[c:4]1[c:5]([H])[c:6]([H])[c:7]([H])[c:8]([H])[c:9]([H])1>>[#6:2]([H])([H])=[#6:1]-[c:4]1[c:9]([H])[c:8]([H])[c:7]([H])[c:6]([H])[c:5]([H])1"
|
|
}, {
|
|
"aliases" : [ ] ,
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"creationDate" : "2022-08-22 12:42:04.956" ,
|
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/d8871758-4627-4908-882c-4ab3cc17e773" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:05.226" ,
|
|
"name" : "bt0416-4269" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:2]([H])1=,:[#6:1]([H])[c:5]2[c:11][c:10][c:9][c:8][c:4]2[#6,#7,#8,#16:3]1>>[#8]([H])-[#6:2]-1-[#6,#7,#8,#16:3]-[c:4]2[c:8][c:9][c:10][c:11][c:5]2-[#6:1]-1-[#8]([H])"
|
|
}, {
|
|
"aliases" : [ ] ,
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"creationDate" : "2022-08-22 12:41:59.284" ,
|
|
"description" : " " ,
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"engine" : "ambit" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/bd09caba-5085-4e41-b672-cbb47ff091ff" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:59.537" ,
|
|
"name" : "bt0107-3557" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[O:8]=[#6:1]-1-[#6:2]=[#6:3]-[#6:4](=[O:7])-[#6:5]=[#6:6]-1>>[#8:7]-[#6:4]1-[#6:3]=[#6:2]-[#6:1](-[#8:8])=[#6:6]-[#6:5]=1"
|
|
}, {
|
|
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|
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"creationDate" : "2022-08-22 12:43:35.635" ,
|
|
"description" : " " ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/01e6cfab-14e2-4fc5-b170-3cda5300f2cb" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:36.147" ,
|
|
"name" : "bt0065" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
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"creationDate" : "2022-08-22 12:41:55.241" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/76680db7-73d5-40ba-9eb3-4686df8e9c44" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:55.521" ,
|
|
"name" : "bt0065-4171" ,
|
|
"productFilterSmarts" : "[$(Oc1cc(:[c,n,o,s])c(:[c,n,o,s])cc1O)]" ,
|
|
"reactantFilterSmarts" : "[$(Nc1ccc(Cl)cc1Cl),$(c1ccncc1),$(C-,=C-,=C(-,=[*,#1])c1ccccc1)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][c:2](:[c:7]):[c:1](:[c:6])-[#7;!$(NC(N)=O)!$(N(C=O)c1ccccc1C):5](-[#1,#6:9])-[#1,#6:10]>>[#8]-[c:1](:[c:6]):[c:2](-[#8]):[c:7].[#1,#6:10]-[#7:5]-[#1,#6:9]"
|
|
}
|
|
]
|
|
}, {
|
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"creationDate" : "2022-08-22 12:44:03.481" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/4d069ab6-ac6f-4204-bc21-4f40a052b72e" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:44:03.77" ,
|
|
"name" : "bt0166" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
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"creationDate" : "2022-08-22 12:42:32.778" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/fe373525-d5cc-4eee-850e-41267a34ccdf" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:33.032" ,
|
|
"name" : "bt0166-3560" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#1,#6:13]-[c:3]1[c:2]([H]):[n:1]:[c:6]2[c:9]([H])[c:10]([H])[c:11]([H])[c:12]([H])[c:5]2[c:4]1-[#1,#6:14]>>[H][n:1]1[c:6]2[c:9]([H])[c:10]([H])[c:11]([H])[c:12]([H])[c:5]2[#6:4](-[#1,#6:14])=[#6:3](-[#1,#6:13])[#6:2]1=O"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:33.088" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/5bbcc3c6-8f9b-4a7f-a8b5-3ccbb5d0fa9e" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:33.397" ,
|
|
"name" : "bt0166-3562" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#1,#6:12]-[c:2]1[c:3]([H])[c:4]([H])[c:5]2[c:11]([H])[c:10]([H])[c:9]([H])[c:8]([H])[c:6]2:[n:1]:1>>[#1,#6:12]-[#6:2]1=[#6:3]-[#6:4](=O)[c:5]2[c:11]([H])[c:10]([H])[c:9]([H])[c:8]([H])[c:6]2[#7:1]1"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:36.587" ,
|
|
"description" : "no description" ,
|
|
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/42299a3d-10b8-4b28-8ab8-4a76136ca582" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:36.897" ,
|
|
"name" : "bt0023-esoil0068" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:1](-[#6:8]1:[#6:9]:[#7:10]:[#6:11]2:[#6:14]:[#6:15]:[#6:16]:[#6:17]:[#6:12]:2:[#7:13]:1)-[#6:2]1:[#6:3]:[#6:4]:[#6:5]:[#6:6]:[#6:7]:1>>[#8:1]=[#6:8]1-[#6:9]=[#7:10]-[#6:11]2:[#6:14]:[#6:15]:[#6:16]:[#6:17]:[#6:12]:2-[#7:13]-1.[#6:2](-[#8])1:[#6:3]:[#6:4]:[#6:5]:[#6:6]:[#6:7]:1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:09.267" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/9c7f1ca7-b3de-400b-b12e-c88581571ef6" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:09.574" ,
|
|
"name" : "bt0259-3814" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6:3](-[#1,#6:7])-[#16;v2:1]-[#1,#6,#15:2]>>[#1,#6:7]-[#6:3]=O.[H][#16;v2:1]-[#1,#6,#15:2]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:56.673" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/28222194-66af-4bd2-bd65-3571db97ccc1" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:56.91" ,
|
|
"name" : "bt0270" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:21.019" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/d6733b35-41be-4226-9c72-31a171e3f9f7" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:21.306" ,
|
|
"name" : "bt0270-3919" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][C:1]([H:18])([H:19])[c:5]1[c:12]([H])[c:13]([H])[c:14](-[#6,#8,#9:17])[c:15]([H])[c:16]([H])1>>[H:19][C:1]([H:18])([#6](-[#6]-[#6](-[#8-])=O)-[#6](-[#8-])=O)[c:5]1[c:12]([H])[c:13]([H])[c:14](-[#6,#8,#9:17])[c:15]([H])[c:16]([H])1"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:21.352" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/066fb958-231f-43fb-a62d-ac28389e493a" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:21.626" ,
|
|
"name" : "bt0270-3921" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][C:1]([H:18])([H:19])[c:4]1[c:12]([H])[c:13]([H])[c:14]([H])[c:15](-[#6,#8,#9:17])[c:16]([H])1>>[H:19][C:1]([H:18])([#6](-[#6]-[#6](-[#8-])=O)-[#6](-[#8-])=O)[c:4]1[c:12]([H])[c:13]([H])[c:14]([H])[c:15](-[#6,#8,#9:17])[c:16]([H])1"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:21.691" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/c931235e-0d49-41c4-8870-0db9fa17934b" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:21.963" ,
|
|
"name" : "bt0270-3920" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][C:1]([H:18])([H:19])[c:11]1[c:12]([H])[c:13]([H])[c:14]([H])[c:15]([H])[c:16]1-[#6,#8,#9:17]>>[H:19][C:1]([H:18])([#6](-[#6]-[#6](-[#8-])=O)-[#6](-[#8-])=O)[c:11]1[c:12]([H])[c:13]([H])[c:14]([H])[c:15]([H])[c:16]1-[#6,#8,#9:17]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:22.029" ,
|
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:22.292" ,
|
|
"name" : "bt0270-3922" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
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"smirks" : "[#1,#6:18][c:14]1[c:13]([H])[c:12]([H])[c:4]([c:16]([H])[c:15]1[#1,#6,#8,#9:17])[C:1]([H:19])([H])[H:20]>>[#1,#6:18][c:14]1[c:13]([H])[c:12]([H])[c:4]([c:16]([H])[c:15]1[#1,#6,#8,#9:17])[C:1]([H:20])([H:19])[#6](-[#6]-[#6](-[#8-])=O)-[#6](-[#8-])=O"
|
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}
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]
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}, {
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"creationDate" : "2022-08-22 12:40:47.226" ,
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"description" : " " ,
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"engine" : "ambit" ,
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|
|
"identifier" : "simple-rule" ,
|
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"lastModified" : "2022-08-22 12:40:47.504" ,
|
|
"name" : "bt0012-4164.2" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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"smirks" : "[H][c:1]1[c:8][c:4](!@-[#6:9])[c:5][c:6][n:7]1>>[#6:9]!@-[c:4]1[c:5][c:6][n:7][c:1](-[#8]([H]))[c:8]1"
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}, {
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|
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"identifier" : "parallel-rule" ,
|
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"lastModified" : "2022-08-22 12:43:18.44" ,
|
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"name" : "bt0358" ,
|
|
"reviewStatus" : "unreviewed" ,
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"simpleRules" : [
|
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{
|
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"engine" : "ambit" ,
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|
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"identifier" : "simple-rule" ,
|
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"lastModified" : "2022-08-22 12:41:32.516" ,
|
|
"name" : "bt0358-3553" ,
|
|
"reviewStatus" : "unreviewed" ,
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|
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|
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}
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]
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}, {
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"description" : " " ,
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|
|
"identifier" : "parallel-rule" ,
|
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"lastModified" : "2022-08-22 12:43:52.894" ,
|
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"name" : "bt0213" ,
|
|
"reviewStatus" : "unreviewed" ,
|
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"simpleRules" : [
|
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{
|
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"creationDate" : "2022-08-22 12:42:14.439" ,
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/3a8bbdd6-be88-4e02-8f82-9d7ec241b007" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:14.725" ,
|
|
"name" : "bt0213-3524" ,
|
|
"reviewStatus" : "unreviewed" ,
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"smirks" : "[#8-:15]-[#6:11](=[O:14])-[#6:3]-[#6:2]([H])(-[#6:1]([H])([H])-[c:4]1[c:6][c:7][c:8][c:9][c:10]1)-[#6:5](-[#8-:13])=[O:12]>>[#8-:15]-[#6:11](=[O:14])-[#6:3]\\[#6:2](=[#6:1]/[c:4]1[c:10][c:9][c:8][c:7][c:6]1)-[#6:5](-[#8-:13])=[O:12]"
|
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}
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]
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}, {
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"creationDate" : "2022-08-22 12:40:29.181" ,
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/aade6a19-ccc1-4368-a8de-1009cbc5bff6" ,
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"identifier" : "simple-rule" ,
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"lastModified" : "2022-08-22 12:40:29.412" ,
|
|
"name" : "bt0349-4276" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
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|
"smirks" : "[#8:15]-[#6:14](=[O:16])-[c:6]1[c:7][c:8][c:9][c:10]2[c:11][c:12][c:13][c:1](-[#6](-[#8])=O)[c:5]12>>[#8:15]-[#6:14](=[O:16])-[c:6]1[c:7][c:8][c:9][c:10]2[c:11][c:12][c:13][c:1][c:5]12"
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}, {
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"creationDate" : "2022-08-22 12:43:07.175" ,
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"description" : " " ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/ebcf1ede-5968-42b9-8478-1bf43f39b2f2" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:07.431" ,
|
|
"name" : "bt0147" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
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"creationDate" : "2022-08-22 12:41:14.233" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/8cde6563-4232-4e71-a85e-5965e8da4449" ,
|
|
"identifier" : "simple-rule" ,
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"lastModified" : "2022-08-22 12:41:14.516" ,
|
|
"name" : "bt0147-3336" ,
|
|
"reviewStatus" : "unreviewed" ,
|
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"scenarios" : [ ] ,
|
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"smirks" : "[#6:3][P:1]([#8-:4])([$([C]),$([O-]):5])=[O:6]>>[#8-:4][P:1]([#8-])([$([C]),$([O-]):5])=[O:6].[#6:3]"
|
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}
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]
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"creationDate" : "2022-08-22 12:41:53.104" ,
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/0a401f6b-8178-488b-82f0-25d3dde6683d" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:53.902" ,
|
|
"name" : "bt0173-1376" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H:21][#8:20]-[c:16]1[c:5][c:8][c:14](\\[#6:2]=[#6:1](/[#6:15])-[c:10]2[c:11][c:12][c:17](-[#8:18][H:19])[c:13][c:9]2)[c:7][c:6]1>>[H:21][#8:20]-[c:16]1[c:6][c:7][c:14](-[#6:2]=O)[c:8][c:5]1.[H:19][#8:18]-[c:17]1[c:13][c:9][c:10]([c:11][c:12]1)-[#6:1](-[#6:15])=O"
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}, {
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/589d3aa5-8dcd-49ab-8c01-71a7bd71e1d4" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:41.305" ,
|
|
"name" : "bt0212-3523" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#7:11]([H])([H])-[c:1]1[c:2][c:3][c:4]([H])[c:5][c:6]1-[#6:8](-[#8-:10])=[O:9]>>[#7:11]([H])([H])-[#6:1]-1=[#6:6](-[#6:5]-[#6:4](=O)-[#6:3]-[#6:2]-1)-[#6:8](-[#8-:10])=[O:9]"
|
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}, {
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|
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"description" : " " ,
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:12.899" ,
|
|
"name" : "bt0199" ,
|
|
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|
|
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|
|
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|
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{
|
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/e95f5dd8-2db1-4218-a1dc-4df6b5d58c56" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:24.13" ,
|
|
"name" : "bt0199-3639" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#7;AH2][c:1]1[c:7][c:6][c:5][c:4][c:3]1-[#6:9](-[#8-:8])=[O:10]>>[#8-:8]-[#6:9](=[O:10])-[c:3]1[c:4][c:5][c:6][c:7][c:1]([H])1"
|
|
}
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]
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}, {
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|
|
"description" : " " ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/0083808e-0c90-4b6a-a556-3fa8848460b2" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:45.794" ,
|
|
"name" : "bt0036" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
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|
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"creationDate" : "2022-08-22 12:42:05.6" ,
|
|
"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/50670089-4154-4ea9-bcb5-e6035e8f2161" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:05.877" ,
|
|
"name" : "bt0036-3571" ,
|
|
"reactantFilterSmarts" : "[$([#6;H2][O;H1]),$([O-][N+](=O)c1ccccc1)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1]([H])([H])([H])-[c:4](:[#6,#7,#8,#16;a:5]):[#6,#7,#8,#16;a:6]>>[#8]-[#6:1]([H])([H])-[c:4](:[#6,#7,#8,#16;a:6]):[#6,#7,#8,#16;a:5]"
|
|
}
|
|
]
|
|
}, {
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"creationDate" : "2022-08-22 12:41:05.252" ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/0287167d-d2d2-4ea3-a1ff-e725f051082c" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:05.508" ,
|
|
"name" : "bt0070-3850" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[C:2]#[C:1]>>[#6:2]=[#6:1]"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:41:58.322" ,
|
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"description" : " " ,
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|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/bb837831-24f1-4ef0-ad1b-88289f4f1862" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:58.588" ,
|
|
"name" : "bt0066-3867" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:5]-[#6:3]([H])(-[#8:4]([H]))!@-[#6:2]([H])([H])-[#9,#17,#35,#53]>>[#6:5]-[#6:3]([H])-1-[#6:2]([H])([H])-[#8:4]-1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:09.621" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/bbadda0f-8b0d-4292-805e-6307420952c4" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:09.887" ,
|
|
"name" : "bt0392-3341" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8-:6]-[#6:5](=[O:7])-[#6:1](=[O:8])-[#6:2]([H])([H])-[#6:3]=[O:9]>>[#6:2]([H])([H])([H])-[#6:1](=[O:8])-[#6:5](-[#8-:6])=[O:7].[#8-]-[#6:3]=[O:9]"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:42:29.382" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/81dff877-bca5-4f80-a5d8-e09cea21453d" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:29.662" ,
|
|
"name" : "bt0348-4119" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8-:14]-[#6:1](=[O:15])\\[#6:2]([H])=[#6:3]([H])/[#6:4](=[#6:5]([H])\\[#6:6](-[#8-:8])=[O:7])/[#6](-[#8-])=O>>[#8-:14]-[#6:1](=[O:15])-[#6:2]-[#6:3]-[#6:4](-[#8-])=O.[#6:5]-[#6:6](-[#8-:8])=[O:7]"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:41:00.643" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/da601040-b1fd-4b5d-b32f-7b800150d751" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:00.925" ,
|
|
"name" : "bt0268-3530" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:3]([H])([H])([H])-[#6:2](-[#6:1]([H])([H])([H]))-[#6:4](-[#8-:5])=[O:6]>>[#6:3]([H])([H])([H])-[#6:2]-[#6:1]-[#6:4](-[#8-:5])=[O:6]"
|
|
}, {
|
|
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|
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"creationDate" : "2022-08-22 12:41:31.373" ,
|
|
"description" : " " ,
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|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/9e84c154-0d3b-4473-9407-6bc0919f77e1" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:31.867" ,
|
|
"name" : "bt0343-2675" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8-]-[#6](=O)-[c:1]1[c:6][c:7]([H])[c:8](-[#7H2,#8H1:9])[c:10]([H])[c:11]1>>[#8]([H])-[c:1]1[c:6][c:7]([H])[c:8](-[#7H2,#8H1:9])[c:10]([H])[c:11]1"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:43:15.663" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/d18f29a2-af53-4966-8c94-dccf18e73dbe" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:15.901" ,
|
|
"name" : "bt0063" ,
|
|
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|
|
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|
|
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|
|
{
|
|
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|
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|
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"name" : "bt0063-3938" ,
|
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"identifier" : "parallel-rule" ,
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"lastModified" : "2022-08-22 12:43:54.784" ,
|
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"name" : "bt0158" ,
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{
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} ,
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{
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"identifier" : "simple-rule" ,
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}
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"identifier" : "simple-rule" ,
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"name" : "Eawag-Soil-0025-esoil0032" ,
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"smirks" : "[#6;X3:2]=[#7:1]-[#7:3]-[#6](=[#8])-[#7;X3]>>[#6;X3:2]=[#7:1]-[#7:3]"
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}, {
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"identifier" : "simple-rule" ,
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|
|
"name" : "bt0072-4172" ,
|
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}, {
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"identifier" : "simple-rule" ,
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|
|
"name" : "bt0404-3928" ,
|
|
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|
|
"scenarios" : [ ] ,
|
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"smirks" : "[#1,#6,#16:10]-[c:5]1[n:4][n:3][c:2][c:1](=[O:9])n1>>[#8-]-[#6:1](=[O:9])\\[#6:2]=[#7:3]/[#7:4]-[#6:5](-[#1,#6,#16:10])=O"
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}, {
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|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:05.877" ,
|
|
"name" : "bt0036-3571" ,
|
|
"reactantFilterSmarts" : "[$([#6;H2][O;H1]),$([O-][N+](=O)c1ccccc1)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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"smirks" : "[#6:1]([H])([H])([H])-[c:4](:[#6,#7,#8,#16;a:5]):[#6,#7,#8,#16;a:6]>>[#8]-[#6:1]([H])([H])-[c:4](:[#6,#7,#8,#16;a:6]):[#6,#7,#8,#16;a:5]"
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}, {
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"creationDate" : "2022-08-22 12:43:35.234" ,
|
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"description" : " " ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/34d6a8dc-91e5-4c01-859f-790fe30d5a99" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:35.507" ,
|
|
"name" : "bt0143" ,
|
|
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|
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{
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"description" : " " ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/66244499-f386-4c2e-bda2-b7d04657601c" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:55.196" ,
|
|
"name" : "bt0143-3211" ,
|
|
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|
|
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|
|
"smirks" : "[#6:7]-[#8:1][S:2]([#8:6])(=[O:4])=[O:5]>>[#6:7]-[#8:1]([H]).[#8:6][S:2]([#8-])(=[O:4])=[O:5]"
|
|
}
|
|
]
|
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}, {
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|
|
"identifier" : "simple-rule" ,
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|
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|
|
"name" : "bt0423-3824" ,
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|
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}, {
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|
|
"identifier" : "parallel-rule" ,
|
|
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|
|
"name" : "bt0383" ,
|
|
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|
|
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|
|
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{
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|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0383-3210" ,
|
|
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|
|
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|
|
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|
|
}
|
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|
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|
|
"identifier" : "parallel-rule" ,
|
|
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|
|
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|
|
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{
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|
|
"identifier" : "simple-rule" ,
|
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|
|
"name" : "bt0072-4172" ,
|
|
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|
|
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|
|
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|
|
}
|
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|
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|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0295-3520" ,
|
|
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|
|
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|
|
"smirks" : "[H][C:1]([#6:5])([#9,#17,#35,#53])[#8:6]-[#6:7]>>[#6:7]-[#8:6]-[#6:1](-[#6:5])=O"
|
|
}, {
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|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/600e1167-9582-49f6-aab3-7cb244386733" ,
|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0351-3944" ,
|
|
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|
|
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|
|
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|
|
}, {
|
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|
|
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|
|
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|
|
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|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0379-3190" ,
|
|
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|
|
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|
|
"smirks" : "[#9,#17,#35,#53]-[#6:1]([H])-1-[#6:5]-,=[#6:6]-[#6:7]-,=[#6:8]-[#6:2]([H])-1-[#9,#17,#35,#53]>>[#6:6]-,=1[#6:7]-,=[#6:8][#6:2]([H])=[#6:1]([H])[#6:5]-,=1"
|
|
}, {
|
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|
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|
|
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|
|
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|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/3fa6e678-1d08-46b3-88e7-e7c197019983" ,
|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0286-846" ,
|
|
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|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6:8](-[$([#1,*]):2])[S:3]([#8:6])(=[O:4])=[O:5]>>[#6:8](-[$([#1,*]):2])=O.[#8:6][S:3]([#8:4])=[O:5]"
|
|
}, {
|
|
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|
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|
|
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|
|
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/304b6403-920c-4d03-8b23-61eea73862bf" ,
|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0390-3346" ,
|
|
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|
|
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|
|
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|
|
}, {
|
|
"aliases" : [ ] ,
|
|
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|
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/ac83902e-c1de-47ca-87cf-60bd74a7e844" ,
|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "Eawag-Soil-0046-esoil0051" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1]12:[#7:2]:[#6:3]:[#6:4]([H]):[#6:5]:[#7:6]:1:[#7:7]:[#6:8]:[#7:9]:2>>[#6:1]12:[#7:2]:[#6:3]:[#6:4](-[#17]):[#6:5]:[#7:6]:1:[#7:7]:[#6:8]:[#7:9]:2"
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|
}, {
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|
|
"identifier" : "parallel-rule" ,
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|
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|
|
"name" : "bt0044" ,
|
|
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"identifier" : "simple-rule" ,
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|
|
"name" : "bt0044-3232" ,
|
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}
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|
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"identifier" : "simple-rule" ,
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|
|
"name" : "bt0012-4164" ,
|
|
"productFilterSmarts" : "[$(C!@-c1cccc(O)c1!@-C),$(Cc1ccnc(=O)c1),$(O=C([O-])C1=CC(O)(O)=NC=C1)]" ,
|
|
"reactantFilterSmarts" : "[$(Cc1cc(*):nc(*):c1),$([O-][N+](=O)c1cccc(c1)[N+]([O-])=O),$([O-]C(=O)c1ccccc1[N+]([O-])=O),$(Oc1ccccc1O),$([#6]!@-c1[c;H1][c;H1][c;H1][c;H1]c1!@-[#6]),$([#6]!@-c1[c;H1][c;H1]c(!@-[#6])[c;H1][c;H1]1),$(O[C;H2][C;H2]c1ccccc1),$([#1A]C([#1A])[C;H2][C;H2]c1ccccc1),$(C-,=C-,=C(-,=[*,#1])c1ccccc1)]" ,
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}, {
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"identifier" : "simple-rule" ,
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"lastModified" : "2022-08-22 12:42:16.331" ,
|
|
"name" : "bt0026-4218" ,
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|
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}, {
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"identifier" : "simple-rule" ,
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|
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"identifier" : "simple-rule" ,
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|
|
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|
|
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{
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|
|
}
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|
|
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|
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{
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|
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|
|
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|
|
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|
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|
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|
|
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|
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|
|
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|
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|
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|
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|
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|
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|
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}
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"identifier" : "simple-rule" ,
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"lastModified" : "2022-08-22 12:41:00.599" ,
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"identifier" : "simple-rule" ,
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"name" : "bt0156-3660" ,
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"identifier" : "simple-rule" ,
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|
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}
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|
|
"name" : "bt0022" ,
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{
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|
"identifier" : "simple-rule" ,
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|
"name" : "bt0022-2833" ,
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}
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|
"name" : "bt0227" ,
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|
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{
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"identifier" : "simple-rule" ,
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|
"name" : "bt0227-1872" ,
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|
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|
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|
|
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|
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}
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"identifier" : "simple-rule" ,
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|
|
"name" : "bt0073-3591" ,
|
|
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|
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|
|
"name" : "bt0334-3582" ,
|
|
"reactantFilterSmarts" : "[$([H]O[#6;H2])]" ,
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{
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"identifier" : "simple-rule" ,
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"name" : "bt0225-3862" ,
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|
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|
|
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|
|
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|
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|
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|
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|
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|
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|
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|
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|
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"identifier" : "simple-rule" ,
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"lastModified" : "2022-08-22 12:41:18.779" ,
|
|
"name" : "bt0333-3583" ,
|
|
"reactantFilterSmarts" : "[$([H]O[#6;H2])]" ,
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}, {
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|
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}, {
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"identifier" : "parallel-rule" ,
|
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|
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"name" : "bt0353" ,
|
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{
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|
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"identifier" : "simple-rule" ,
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|
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"name" : "bt0353-4167" ,
|
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|
|
"name" : "bt0353-4312" ,
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}
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|
|
"identifier" : "parallel-rule" ,
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|
|
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|
|
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"identifier" : "parallel-rule" ,
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|
|
"name" : "Eawag-Soil-0039" ,
|
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"identifier" : "simple-rule" ,
|
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|
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"name" : "Eawag-Soil-0039-esoil0022" ,
|
|
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}
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"identifier" : "simple-rule" ,
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|
|
"name" : "bt0242-esoil0026" ,
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|
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|
"identifier" : "simple-rule" ,
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|
|
"name" : "bt0037-3718" ,
|
|
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|
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|
|
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|
"identifier" : "simple-rule" ,
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|
|
"name" : "bt0192-3861" ,
|
|
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|
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|
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|
|
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|
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|
|
"name" : "bt0154" ,
|
|
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{
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|
"identifier" : "simple-rule" ,
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|
"name" : "bt0154-1367" ,
|
|
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|
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|
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|
|
}
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|
|
"identifier" : "simple-rule" ,
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|
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|
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|
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|
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|
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|
"identifier" : "parallel-rule" ,
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|
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|
|
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|
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"identifier" : "simple-rule" ,
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"name" : "bt0034-2448" ,
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"identifier" : "simple-rule" ,
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}
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"identifier" : "simple-rule" ,
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"identifier" : "parallel-rule" ,
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"name" : "Eawag-Soil-0012" ,
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{
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"identifier" : "simple-rule" ,
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"lastModified" : "2022-08-22 12:40:49.412" ,
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"name" : "Eawag-Soil-0012-esoil0053" ,
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"smirks" : "[#6:1](-[#6;A:5])-[#7;X3:2](-[#6:3](-[#6;A:6]))-[#6:4]-[#6;A:7]>>[#6:1](-[#6;A:5])-[#7+:2](-[#6:3](-[#6;A:6]))(-[#6:4]-[#6;A:7])-[#8-]"
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}
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"identifier" : "parallel-rule" ,
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"name" : "bt0189" ,
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{
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"identifier" : "simple-rule" ,
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"name" : "bt0189-1410" ,
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}
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"identifier" : "simple-rule" ,
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|
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"identifier" : "simple-rule" ,
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|
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|
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|
|
"identifier" : "parallel-rule" ,
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|
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|
"name" : "bt0024" ,
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{
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|
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|
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|
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|
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|
|
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{
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"identifier" : "simple-rule" ,
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"name" : "bt0351-3908" ,
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"reactantFilterSmarts" : "[$([O-][N+](=O)c1ccccc1),$([#6;H3]-c1c(Cl)[c;H1]c(Cl)c([O;H1])c1[O;H1]),$([O;H1]c1[c;R1][c;R1][c;R1]c(C([#8-])=O)c1[O;H1]),$([O-][n+]1onc2ccccc12),$(cC(C=C)C(=O)C([O-])=O)]" ,
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}
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"identifier" : "parallel-rule" ,
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{
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"identifier" : "simple-rule" ,
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"name" : "bt0050-2173" ,
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}
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"identifier" : "parallel-rule" ,
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{
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"identifier" : "simple-rule" ,
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}
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{
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
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|
"identifier" : "parallel-rule" ,
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|
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|
|
"name" : "bt0020" ,
|
|
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{
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"identifier" : "simple-rule" ,
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|
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|
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|
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}
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}, {
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"identifier" : "simple-rule" ,
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"identifier" : "simple-rule" ,
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"identifier" : "simple-rule" ,
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|
|
"name" : "bt0348-4120" ,
|
|
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}
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|
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{
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}
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{
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} ,
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|
|
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|
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} ,
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{
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|
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|
|
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} ,
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} ,
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"identifier" : "simple-rule" ,
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|
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} ,
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|
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"identifier" : "simple-rule" ,
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|
|
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|
|
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|
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|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
"name" : "bt0425" ,
|
|
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|
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|
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{
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|
"identifier" : "simple-rule" ,
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|
"name" : "bt0425-3892" ,
|
|
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|
|
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}
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:29.001" ,
|
|
"name" : "bt0348-3840" ,
|
|
"reactantFilterSmarts" : "[$([#8-]C(=O)[C;h1]=[C;h1][C;h1]=[C;h1]C([#8-])=O)]" ,
|
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"reviewStatus" : "unreviewed" ,
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"smirks" : "[#1,#17,#35,#53][#6:3]([#6:4]([#1,#9,#17,#35,#53])=[#6:5]([#1,!#9!#17!#35!#53:14])-[#6:6](-[#8-:8])=[O:7])=[#6:2]([#1,#17,#35,#53])-[#6:1](-[#8-:15])=[O:16]>>[#8-:15]-[#6:1](=[O:16])-[#6:2]-[#6:3]-[#6:4](-[#8-])=O.[#8-:8]-[#6:6](=[O:7])-[#6:5]-[#1,!#9!#17!#35!#53:14]"
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}, {
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"creationDate" : "2022-08-22 12:43:05.226" ,
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:05.482" ,
|
|
"name" : "bt0330" ,
|
|
"reviewStatus" : "unreviewed" ,
|
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|
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{
|
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"identifier" : "simple-rule" ,
|
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"lastModified" : "2022-08-22 12:41:12.064" ,
|
|
"name" : "bt0330-3929" ,
|
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"reviewStatus" : "unreviewed" ,
|
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} ,
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{
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|
|
"identifier" : "simple-rule" ,
|
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"lastModified" : "2022-08-22 12:41:12.394" ,
|
|
"name" : "bt0330-3931" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6]([H])([H])([H])-[#8:1]-[c:3]1[n:4][c:5](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]C([C])([C])[C]),$([N]-[C]-[C]-[C]-O-[C]):6])[n:7][c:8](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]-[C]-[C]-[C]-O-[C]),$([N]-[C](-[C])-[C]-[C]),$([N]):9])[n:10]1>>[#8:1]([H])-[c:3]1[n:4][c:5](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]C([C])([C])[C]),$([N]-[C]-[C]-[C]-O-[C]):6])[n:7][c:8](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]-[C]-[C]-[C]-O-[C]),$([N]-[C](-[C])-[C]-[C]),$([N]):9])[n:10]1"
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} ,
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{
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"aliases" : [ ] ,
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/dea5addb-82fa-4ce2-ad0b-76e5e9d96cec" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:12.822" ,
|
|
"name" : "bt0330-3930" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#9,#17]-[c:1]1[n:4][c:5](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]-[C]-[C](-O)=O),$([N]C([C])([C])C#N),$([N](-[C]-[C])-[C]-[C]),$([N]C([C])([C])[C]),$([N]):6])[n:7][c:8](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]-[C]-[C]-[C]-O-[C]),$([N]-[C]-[C](=O)-O-[C]-[C]),$([N]-[C](-[C]-[C])-[C]-[C]),$([N]-[C](-[C])-[C]-[C]),$(O):9])[n:10]1>>[#8]-[c:1]1[n:4][c:5](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]-[C]-[C](-O)=O),$([N]C([C])([C])C#N),$([N](-[C]-[C])-[C]-[C]),$([N]C([C])([C])[C]),$([N]):6])[n:7][c:8](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]-[C]-[C]-[C]-O-[C]),$([N]-[C]-[C](=O)-O-[C]-[C]),$([N]-[C](-[C]-[C])-[C]-[C]),$([N]-[C](-[C])-[C]-[C]),$(O):9])[n:10]1"
|
|
}
|
|
]
|
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}, {
|
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:03.755" ,
|
|
"name" : "bt0068" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
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"creationDate" : "2022-08-22 12:41:09.787" ,
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/5782d638-ce25-4212-b5d7-f80442a7814a" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:10.077" ,
|
|
"name" : "bt0068-3564" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#7:4]!@-[#6:2](!@-[#7:1])=[O:5]>>[#7:4]-[#6:2](-[#8-])=[O:5].[#7:1]"
|
|
}
|
|
]
|
|
}, {
|
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"aliases" : [ ] ,
|
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"creationDate" : "2022-08-22 12:41:13.911" ,
|
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/833d1dd1-657b-4ea2-84a2-a49d49f30a3a" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:14.159" ,
|
|
"name" : "bt0241-3580" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H:2][C:1]([#6:5])([#6:6])[#6:7]>>[H:2][#8][C:1]([#6:5])([#6:7])[#6:6]"
|
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}, {
|
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|
|
"identifier" : "simple-rule" ,
|
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"lastModified" : "2022-08-22 12:42:17.652" ,
|
|
"name" : "bt0049-3745" ,
|
|
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|
|
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|
|
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|
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}, {
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|
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/5ef6d186-23ac-4166-9c46-ded4fdb45676" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:34.363" ,
|
|
"name" : "bt0030-4292" ,
|
|
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|
|
"scenarios" : [ ] ,
|
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"smirks" : "[#6:5][C:2]#N>>[#6:5]-[#6:2](-[#8-])=O"
|
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}, {
|
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|
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|
|
"identifier" : "parallel-rule" ,
|
|
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|
|
"name" : "bt0322" ,
|
|
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|
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|
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|
|
{
|
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:42.651" ,
|
|
"name" : "bt0322-3393" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H:10]\\[#6:6](=[#6:9](/[#6:1]([H])([H])([H]))-[#6:11]-[#6:12]-[#6:13]=[#6:14])-[#6:5](-[#8-:7])=[O:8]>>[H:10]\\[#6:6](-[#6:5](-[#8-:7])=[O:8])=[#6:9](\\[#6:11]-[#6:12]-[#6:13]=[#6:14])-[#6:1]-[#6](-[#8-])=O"
|
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}
|
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|
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}, {
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|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0034-4082" ,
|
|
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|
|
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|
|
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|
|
}, {
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:58.171" ,
|
|
"name" : "bt0190" ,
|
|
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|
|
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|
|
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|
|
{
|
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/9a51f422-579a-419d-84e0-8fce8522263e" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:23.243" ,
|
|
"name" : "bt0190-1386" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#8:7]-[c:1]1[c:2][c:3](-[#8:9][H:10])[c:4][c:5](-[#8:11][H:12])[c:6]1>>[H:10][#8:9]-[#6:3]-1-[#6:2]-[#6:1](=[O:7])-[#6:6]=[#6:5](-[#8:11][H:12])-[#6:4]-1"
|
|
}
|
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]
|
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}, {
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|
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|
|
"identifier" : "parallel-rule" ,
|
|
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|
|
"name" : "bt0153" ,
|
|
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|
|
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|
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{
|
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|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/05d458ff-1907-4d63-9b18-d4f5d01b6e37" ,
|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0153-3078" ,
|
|
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|
|
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|
|
"smirks" : "[#8:11]([H])-[c:6]1[c:5][c:4][c:1]([c:10][n:9]1)-[#6:2](-[#1,#6:7])=[O:8]>>[#8:11]([H])-[c:6]1[c:5][c:4][c:1][c:10][n:9]1.[#8-]-[#6:2](-[#1,#6:7])=[O:8]"
|
|
} ,
|
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{
|
|
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|
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:44.27" ,
|
|
"name" : "bt0153-3077" ,
|
|
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|
|
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|
|
"smirks" : "[#8:11]([H])-[c:10]1[n:9][c:6][c:5][c:4][c:1]1-[#6:2](-[#1,#6:7])=[O:8]>>[#8:11]([H])-[c:10]1[c:1][c:4][c:5][c:6][n:9]1.[#8-]-[#6:2](-[#1,#6:7])=[O:8]"
|
|
}
|
|
]
|
|
}, {
|
|
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|
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"creationDate" : "2022-08-22 12:44:07.751" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/74e3aeb1-01dc-4c72-892b-6b2010a4151d" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:44:07.987" ,
|
|
"name" : "bt0202" ,
|
|
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|
|
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|
|
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|
|
{
|
|
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|
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"creationDate" : "2022-08-22 12:42:37.927" ,
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"engine" : "ambit" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/1fd6b1d8-c491-4117-8518-7ea792beac4a" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:38.154" ,
|
|
"name" : "bt0202-3925" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][C:1]([H:14])([H:15])[#6:12](=[O:13])-[c:11]1[c:6][c:7][c:8][c:9][c:10]1>>[H:15][C:1]([H:14])([#6](-[#8-])=O)[#6:12](=[O:13])-[c:11]1[c:6][c:7][c:8][c:9][c:10]1"
|
|
}
|
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]
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}, {
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/85af06ce-36fe-48be-9570-2ceb49e2e4c2" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:08.832" ,
|
|
"name" : "bt0255-2690.2" ,
|
|
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|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:9]:[#6:10]@-[C:6]([H])([#8:2][H:11])[C:5]([H])(@-[#6:7]=[#6:8])[#8:1][H:12]>>[H:12][#8:1]-[#6:5](-[#6:7]=[#6:8])=[#6:6](-[#8:2][H:11])-[#6:10]:[#6:9]"
|
|
}, {
|
|
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|
|
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|
|
"description" : " " ,
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:05.15" ,
|
|
"name" : "bt0345" ,
|
|
"reviewStatus" : "unreviewed" ,
|
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|
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{
|
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|
|
"identifier" : "simple-rule" ,
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|
|
"name" : "bt0345-2623" ,
|
|
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|
|
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"smirks" : "[#8-]-[#6](=O)-[#6](=O)\\[#6]=[#6:1]\\[c:13]1[c:12][c:11][c:10][c:9][c:14]1-[#6:15](-[#8-:16])=[O:17]>>[#8-:16]-[#6:15](=[O:17])-[c:14]1[c:9][c:10][c:11][c:12][c:13]1-[#6:1]=O"
|
|
}
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|
|
"identifier" : "parallel-rule" ,
|
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"lastModified" : "2022-08-22 12:43:38.542" ,
|
|
"name" : "bt0218" ,
|
|
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{
|
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|
|
"identifier" : "simple-rule" ,
|
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"lastModified" : "2022-08-22 12:41:57.944" ,
|
|
"name" : "bt0218-3579" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
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"smirks" : "[H][#6:3](-[#7:5])-[#6:2]-[#8:1]([H])>>[H][#6:2]-[#6:3](-[#7:5])-[#8:1]([H])"
|
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}
|
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]
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}, {
|
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|
|
"identifier" : "parallel-rule" ,
|
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"lastModified" : "2022-08-22 12:42:49.819" ,
|
|
"name" : "Eawag-Soil-0013" ,
|
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{
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|
|
"identifier" : "simple-rule" ,
|
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|
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"name" : "Eawag-Soil-0013-esoil0054" ,
|
|
"reviewStatus" : "unreviewed" ,
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"smirks" : "[#6:1]1:[#6:2]:[#7;X2:3]:[#6:4](-[#7:7]([H])(-[#6;a;R:8])):[#7;X2:5]:[#6:6]:1>>[#6:1]1:[#6:2]:[#7+:3](-[#8-]):[#6:4](-[#7:7]([H])(-[#6;a;R:8])):[#7:5]:[#6:6]:1"
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}
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:44:00.252" ,
|
|
"name" : "bt0195" ,
|
|
"reviewStatus" : "unreviewed" ,
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{
|
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"creationDate" : "2022-08-22 12:42:25.688" ,
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"description" : " " ,
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"engine" : "ambit" ,
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:25.995" ,
|
|
"name" : "bt0195-3744" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
|
"smirks" : "[#6:1][S;v4]([#8])=O>>[#6:1]"
|
|
}
|
|
]
|
|
}, {
|
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"creationDate" : "2022-08-22 12:42:47.07" ,
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|
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:47.323" ,
|
|
"name" : "Eawag-Soil-0036" ,
|
|
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|
|
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|
|
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|
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{
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/e3ab8b39-b925-4b43-8757-36d6184fccae" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:31.825" ,
|
|
"name" : "Eawag-Soil-0036-esoil0019" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
|
"smirks" : "[H][#6:1]1([H])-[#7:2]-[#6:3]-[#7:4]-[#7:5]=[#6:6]-1>>[#8]-[#6:1]1-[#7:2]-[#6:3]-[#7:4]-[#7:5]=[#6:6]-1"
|
|
}
|
|
]
|
|
}, {
|
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|
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|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/5cb154ae-d294-4acc-aa19-bf77f4d0c89a" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:03.19" ,
|
|
"name" : "bt0351-3138" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:1]([H])-[#6:2](-[#6:9](-[#8-:10])=[O:11])=[#6:3](-[#1,#6,#17:12])-[#6:4]=[#6:5]-[#6](-[#8-])=O>>[#8-:10]-[#6:9](=[O:11])-[#6:2](=[O:1])-[#6:3](-[#1,#6,#17:12])-[#6:4]=[#6:5]"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:42:42.584" ,
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|
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|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/ce5fa292-fbca-4a7d-9bd0-317028e6d7b7" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:42.912" ,
|
|
"name" : "bt0193-4263" ,
|
|
"productFilterSmarts" : "[$([#6,#7,#8][S]([#6,#7,#8])([#6,#7,#8])(=O)=O)]" ,
|
|
"reactantFilterSmarts" : "[$(*[S](=O)=O),$([#6][S;v5+]([#8-])([#6,#7])=O)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6,#8:3]-,:[#16;A;!$([#16+]([C])[C]):1](-,:[#6,#8:2])=[O:5]>>[#6,#8:3][S:1]([#6,#8:2])(=O)=[O:5]"
|
|
}, {
|
|
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|
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"creationDate" : "2022-08-22 12:43:47.64" ,
|
|
"description" : " " ,
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|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/747e3268-530e-4db6-a0a3-d648bc7c5fe2" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:47.864" ,
|
|
"name" : "bt0418" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
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|
|
"creationDate" : "2022-08-22 12:42:08.044" ,
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|
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|
|
"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/2b2fa969-4082-4f82-8471-687b3565ef64" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:08.549" ,
|
|
"name" : "bt0418-3806" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[O:8]=[#6:5]~1~[c:6]2[c:10][c:11][c:12][c:13][c:1]2~[#6:2]~[c:3]2[c:15][c:16][c:17][c:14][c:4]~12>>[#8]-[c:4]1[c:14][c:17][c:16][c:15][c:3]1~[#6:2]~[c:1]1[c:13][c:12][c:11][c:10][c:6]1-[#6:5](-[#8-])=[O:8]"
|
|
} ,
|
|
{
|
|
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|
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/0d997cd4-dfdd-4442-b228-67a295599336" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:08.899" ,
|
|
"name" : "bt0418-3842" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[O:8]=[#6:5]-1-[#6:6]=[#6:1]-[#6:2](=[O:14])-[c:3]2[c:11][c:12][c:13][c:10][c:4]-12>>[#8]-[c:4]1[c:10][c:13][c:12][c:11][c:3]1-[#6:2](=[O:14])\\[#6:1]=[#6:6]/[#6:5](-[#8-])=[O:8]"
|
|
}
|
|
]
|
|
}, {
|
|
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|
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|
|
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|
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|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/1d309975-4eef-4ab9-b6ef-91c2e3771c18" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:49.419" ,
|
|
"name" : "bt0231-1871.4" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
|
"smirks" : "[H][#8:1][#6:2]1=[#6:3][#6:4]=[#6:5]-,=[*:6]-,=[*:7]-,=[*:8]-1>>[*:8]1=,-[*:7]=,-[*:6]=,-[#6:5][#6:4]=[#6:3][#6:2]-1=[O:1]"
|
|
}, {
|
|
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"creationDate" : "2022-08-22 12:41:40.052" ,
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|
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|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/b91b81a8-8b01-4f11-9b73-fb4aa18708fc" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:40.318" ,
|
|
"name" : "bt0078-232" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8-]-[#7+:1](=[O:4])-[c:2]1[c:5][c:6][c:7][c:8][c:9]1>>[H][#8:4]-[#7:1]-[c:2]1[c:5][c:6][c:7][c:8][c:9]1"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:40:54.61" ,
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|
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|
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|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/af48de06-b196-40ba-86b9-78ea2d75b405" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:54.894" ,
|
|
"name" : "bt0013-4165" ,
|
|
"productFilterSmarts" : "[$(C!@-c1cc(O)c2ccccc2c1!@-C)]" ,
|
|
"reactantFilterSmarts" : "[$([O-][N+](=O)c1ccccc1),$(Oc1cccc(O)c1),$([#8]~C(@-[#6])@-c1ccccc1),$(O=C1Cc2ccccc2C1),$(C!@-c1cc(!@-C)cc(!@-C)c1),$([#1,#8]~C(C([#8-])=O)c1ccccc1C([#8-])=O),$([#6]-c1[c;H1]ncc(-[#6])c1),$(O[C;H2][C;H2]c1ccccc1),$([#1A]C([#1A])[C;H2][C;H2]c1ccccc1),$(C-,=C-,=C(-,=[*,#1])c1ccccc1)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
|
"smirks" : "[H][c:1]1[c:6]([H])[c:7]([H])[c:4](!@-[#6:9])[c:5]([H])[c:8]1[H]>>[#6:9]!@-[c:4]1[c:7]([H])[c:6]([H])[c:1](-[#8]([H]))[c:8]([H])[c:5]1[H]"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:42:03.157" ,
|
|
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|
|
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/0aab0e95-4115-4459-8fe8-646b52397029" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:03.448" ,
|
|
"name" : "bt0080-4217" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6;a:4]-[#7+:1](-[#8-])=O>>[#6;a:4]-[#7:1]"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:42:24.978" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/d5d4eeeb-94de-455e-9b3f-ec2843863f45" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:25.256" ,
|
|
"name" : "bt0254-4224.2" ,
|
|
"reactantFilterSmarts" : "[$([O;H1]C1=C[C;R2]2=[C;R2](C=CC=C2)C=C1[O;H1]),$([#6]~[#6]!@-c1[c;R1](-,:[!F!Cl!Br!I]):[c;R1][c;R]c([O;H1])c1[O;H1]),$([O;H1]c1[cH1]c(-[#1,#8])[cH1]c(-[#6,#16])c1[O;H1]),$([!#8]-,=C([!#8])c1c[c;R1]c([O;H1])c([O;H1])c1),$([O;H1]c1cccc(Oc2ccccc2)c1[O;H1]),$([O-][N+](=O)c1ccccc1),$([#6;H3]-c1[c;H1]c(-[#6;H3])c([O;H1])c([O;H1])[c;H1]1),$(Oc1cc(C([O-])=O)c([O;H1])c([O;H1])n1),$([#6;H3]-c1[c;H1][c;H1]c([O;H1])c([O;H1])c1-[#6;H3]),$([#6;H3]-c1[c;H1][c;H1]c(-[#6;H3])c([O;H1])c1[O;H1]),$([#6;H3]-c1[c;H1]c([O;H1])c([O;H1])[c;H1]c1-[#6;H3]),$([#7]!@-c1cccc([O;H1])c1[O;H1]),$([O;H1]c1c[c;H1][c;R2]2cccc[c;R2]2c1[O;H1]),$(Oc1nccc(=O)c1O),$([#6;H3]-c1[c;H1]c([c;H1]c([O;H1])c1[O;H1])C(O)=O)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:2]([H])-[#6:10]1:[#6:9](:[#1,*:12]):[#6:8]:[#6:7]:[#6:6](:[#1,*:11]):[#6:5]:1-[#8:1]([H])>>[#8-]-[#6:10](=[#8:2])\\[#6:9](:[#1,*:12]):[#6:8]/[#6:7]:[#6:6](:[#1,*:11])\\[#6:5](-[#8-])=[#8:1]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:24.806" ,
|
|
"description" : " " ,
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|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/e7ca5abe-0ded-43ec-8483-88b267720c60" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:25.082" ,
|
|
"name" : "bt0435" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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{
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"identifier" : "simple-rule" ,
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"name" : "bt0435-4212" ,
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}
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}, {
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"identifier" : "simple-rule" ,
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|
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"name" : "bt0362-3080" ,
|
|
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|
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"identifier" : "parallel-rule" ,
|
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"lastModified" : "2022-08-22 12:43:54.412" ,
|
|
"name" : "bt0361" ,
|
|
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{
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|
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"identifier" : "simple-rule" ,
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|
|
"name" : "bt0361-4141" ,
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}
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|
|
"identifier" : "parallel-rule" ,
|
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|
|
"name" : "bt0193" ,
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{
|
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|
|
"identifier" : "simple-rule" ,
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|
"lastModified" : "2022-08-22 12:42:42.912" ,
|
|
"name" : "bt0193-4263" ,
|
|
"productFilterSmarts" : "[$([#6,#7,#8][S]([#6,#7,#8])([#6,#7,#8])(=O)=O)]" ,
|
|
"reactantFilterSmarts" : "[$(*[S](=O)=O),$([#6][S;v5+]([#8-])([#6,#7])=O)]" ,
|
|
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|
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|
|
}
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]
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}, {
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|
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"identifier" : "simple-rule" ,
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}, {
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|
|
"identifier" : "simple-rule" ,
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|
|
"name" : "bt0023-esoil0001" ,
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|
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|
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"smirks" : "[#8:1](-[#6:8]1:[#6:9]:[#6:10]:[#6:11]:[#6:12]:[#7:13]:1)-[#6:2]1:[#6:3]:[#6:4]:[#6:5]:[#6:6]:[#6:7]:1>>[#8:1]=[#6:8]1-[#6:9]=[#6:10]-[#6:11]=[#6:12]-[#7:13]-1.[#6:2](-[#8])1:[#6:3]:[#6:4]:[#6:5]:[#6:6]:[#6:7]:1"
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}, {
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|
|
"identifier" : "parallel-rule" ,
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|
"lastModified" : "2022-08-22 12:44:07.67" ,
|
|
"name" : "bt0373" ,
|
|
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|
|
"scenarios" : [ ] ,
|
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"simpleRules" : [
|
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{
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"creationDate" : "2022-08-22 12:42:37.116" ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/64f368b1-dcb6-4a90-8de5-5ce0777c3d5c" ,
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|
"identifier" : "simple-rule" ,
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|
|
"name" : "bt0373-3577" ,
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|
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|
"smirks" : "[#6:6]-[#6:2](=[O:7])-[#6;X4:1]-[#6:5]([#6,#16;A:4])=[O:8]>>[#6:1]-[#6:5]([#6,#16;A:4])=[O:8].[#6:6]-[#6:2](-[#8-])=[O:7]"
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}
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]
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}, {
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|
"identifier" : "simple-rule" ,
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|
|
"name" : "bt0388-3311" ,
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|
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}, {
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|
|
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|
|
"name" : "bt0254" ,
|
|
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|
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{
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/32e0a401-7a6e-4f71-a690-c426554512c3" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:24.931" ,
|
|
"name" : "bt0254-4224.1" ,
|
|
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|
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} ,
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|
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|
|
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|
|
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|
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|
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|
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|
|
}
|
|
]
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|
}, {
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|
|
"identifier" : "parallel-rule" ,
|
|
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|
|
"name" : "bt0184" ,
|
|
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|
|
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|
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|
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{
|
|
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|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0184-4187" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
|
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|
|
} ,
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{
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/66c85fca-f121-460d-905b-37b404965699" ,
|
|
"identifier" : "simple-rule" ,
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|
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|
|
"name" : "bt0184-3607" ,
|
|
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|
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|
|
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|
|
}
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
{
|
|
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|
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|
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|
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|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0403-3595" ,
|
|
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|
|
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|
|
"smirks" : "[#8]([H])-c1[c:2][n:7][c:9]2[c:13][c:12][c:11][c:10][c:8]2[c:1]1=[O:14]>>[#8-]-[#6:1](=[O:14])-[c:8]1[c:10][c:11][c:12][c:13][c:9]1-[#7:7]-[#6:2]=O"
|
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}
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|
|
"identifier" : "parallel-rule" ,
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|
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|
|
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"identifier" : "simple-rule" ,
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|
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|
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|
|
"identifier" : "parallel-rule" ,
|
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|
|
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|
|
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{
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}
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|
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|
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|
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|
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|
|
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{
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|
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}
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|
"identifier" : "parallel-rule" ,
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|
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|
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|
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|
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{
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|
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|
|
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|
|
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|
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|
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|
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|
|
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|
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|
|
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|
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|
|
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|
|
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|
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|
|
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}, {
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|
"identifier" : "simple-rule" ,
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0254-4224.1" ,
|
|
"reactantFilterSmarts" : "[$([O;H1]C1=C[C;R2]2=[C;R2](C=CC=C2)C=C1[O;H1]),$([#6]~[#6]!@-c1[c;R1](-,:[!F!Cl!Br!I]):[c;R1][c;R]c([O;H1])c1[O;H1]),$([O;H1]c1[cH1]c(-[#1,#8])[cH1]c(-[#6,#16])c1[O;H1]),$([!#8]-,=C([!#8])c1c[c;R1]c([O;H1])c([O;H1])c1),$([O;H1]c1cccc(Oc2ccccc2)c1[O;H1]),$([O-][N+](=O)c1ccccc1),$([#6;H3]-c1[c;H1]c(-[#6;H3])c([O;H1])c([O;H1])[c;H1]1),$(Oc1cc(C([O-])=O)c([O;H1])c([O;H1])n1),$([#6;H3]-c1[c;H1][c;H1]c([O;H1])c([O;H1])c1-[#6;H3]),$([#6;H3]-c1[c;H1][c;H1]c(-[#6;H3])c([O;H1])c1[O;H1]),$([#6;H3]-c1[c;H1]c([O;H1])c([O;H1])[c;H1]c1-[#6;H3]),$([#7]!@-c1cccc([O;H1])c1[O;H1]),$([O;H1]c1c[c;H1][c;R2]2cccc[c;R2]2c1[O;H1]),$(Oc1nccc(=O)c1O),$([#6;H3]-c1[c;H1]c([c;H1]c([O;H1])c1[O;H1])C(O)=O)]" ,
|
|
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|
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|
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|
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|
"identifier" : "simple-rule" ,
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|
|
"name" : "bt0359-3668" ,
|
|
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|
|
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|
|
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|
|
"identifier" : "parallel-rule" ,
|
|
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|
|
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|
|
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|
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{
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|
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|
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|
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:52.567" ,
|
|
"name" : "bt0002" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
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"simpleRules" : [
|
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{
|
|
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/d5040946-f054-46b1-be52-2693f3311c41" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:14.393" ,
|
|
"name" : "bt0002-3673" ,
|
|
"reactantFilterSmarts" : "[$([O;H1]C1C=CC=CC1[O;H1])]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
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"smirks" : "[H][#8:1][#6;A;!$(CCC(O)[O-]):2]([H])([#6:5])[#6,#8:6]>>[#6:5]-[#6:2](-[#6,#8:6])=[O:1]"
|
|
}
|
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]
|
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}, {
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|
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"creationDate" : "2022-08-22 12:44:04.218" ,
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"description" : " " ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/a6b42ea0-d302-42fa-8aba-d10590cb5b03" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:44:04.452" ,
|
|
"name" : "bt0156" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
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"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
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"creationDate" : "2022-08-22 12:42:33.779" ,
|
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"description" : " " ,
|
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"engine" : "ambit" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/c009852c-706f-4da0-88aa-3525574bf8a7" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:34.062" ,
|
|
"name" : "bt0156-3659" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
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|
"smirks" : "[#8:7]([H])-[c:2]1[n:3]c(-[#8]([H]))[n:5][c:6](-[#8:8]([H]))[n:1]1>>[H][#7:5]([H])-[#6:6](=[O:8])-[#7:1]([H])-[#6:2](=[O:7])-[#7:3]([H])[H]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:34.138" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/94eeb16f-fe45-400b-beb3-0492da7bc37c" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:34.407" ,
|
|
"name" : "bt0156-3660" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[O:8]=[c:2]1[n:1]([H])c(=O)[n:5]([H])[c:4](=[O:9])[n:3]([H])1>>[#7:1]-[#6:2](=[O:8])-[#7:3]-[#6:4](-[#7:5])=[O:9]"
|
|
} ,
|
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{
|
|
"aliases" : [ ] ,
|
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"creationDate" : "2022-08-22 12:42:34.471" ,
|
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/ef2833fe-6ea0-4aba-b1be-484e0535f66b" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:34.726" ,
|
|
"name" : "bt0156-3760" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "O=c1[n;D2:1][c:3](=[O:8])[n;D2:4][c:5](=[O:9])[n;D2:2]1>>[#7:2]-[#6:5](=[O:9])-[#7:4]-[#6:3](-[#7:1])=[O:8]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:43.694" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/05d458ff-1907-4d63-9b18-d4f5d01b6e37" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:43.942" ,
|
|
"name" : "bt0153-3078" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:11]([H])-[c:6]1[c:5][c:4][c:1]([c:10][n:9]1)-[#6:2](-[#1,#6:7])=[O:8]>>[#8:11]([H])-[c:6]1[c:5][c:4][c:1][c:10][n:9]1.[#8-]-[#6:2](-[#1,#6:7])=[O:8]"
|
|
}, {
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|
"aliases" : [ ] ,
|
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"creationDate" : "2022-08-22 12:41:48.404" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/ca832de7-7b7c-4c73-b9f6-5f399d64878d" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:48.68" ,
|
|
"name" : "bt0231-1871.2" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#8:1][#6:2]1=[#6:3][#6:4]=[#6:5]-,=[*:6]-1>>[*:6]1=,-[#6:5][#6:4]=[#6:3][#6:2]-1=[O:1]"
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}, {
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"creationDate" : "2022-08-22 12:43:09.196" ,
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"description" : " " ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/0c366e0d-13c2-4039-8bd8-1d163ce7b579" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:09.44" ,
|
|
"name" : "bt0064" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
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"simpleRules" : [
|
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{
|
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/24252310-e02b-4f5b-b64f-ea4d28e303b5" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:16.996" ,
|
|
"name" : "bt0064-3707" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
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|
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}
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]
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}, {
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"engine" : "ambit" ,
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:38.521" ,
|
|
"name" : "bt0028-3647" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#7:4][C:2]#[N:1]>>[#7:1]([H])([H])-[#6:2](-[#7:4])=O"
|
|
}, {
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"creationDate" : "2022-08-22 12:43:41.441" ,
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:41.726" ,
|
|
"name" : "bt0103" ,
|
|
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|
|
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|
|
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|
|
{
|
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:01.411" ,
|
|
"name" : "bt0103-3816" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
|
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|
|
} ,
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{
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:01.756" ,
|
|
"name" : "bt0103-3648" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:4][P:2]([#8:6])([#8,#16:5])=S>>[#8:6][P:2]([#8:4])([#8,#16:5])=O"
|
|
}
|
|
]
|
|
}, {
|
|
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|
|
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|
|
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|
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/65d1379c-295b-48d4-9d83-457d0d380494" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:50.747" ,
|
|
"name" : "bt0021-3859" ,
|
|
"reactantFilterSmarts" : "[$(OC(=O)C=CC=CC(O)=O),$(OC1C=CC=CC1O)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6,#8,#16:6]-[#6:4](=[O:5])[#6:2]=[#6;!$(CO)!$(C=CN[H])!$(C(=C)N[H]):1]>>[#8]([H])-[#6:1]-[#6:2]-[#6:4](-[#6,#8,#16:6])=[O:5]"
|
|
}, {
|
|
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|
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"creationDate" : "2022-08-22 12:40:57.616" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/b47447a2-e251-4a2d-87d0-c955d2a8eb46" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:57.899" ,
|
|
"name" : "bt0242-3803" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6;A;R1;!$([CR1]([H])([H])([#6;X4])[#6;X4]-[#7,#8]):3]([H:2])([#6;X4:5])[#6;X4:6]>>[H:2][C;R1:3]([#6;X4:5])([#6;X4:6])[#8]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:51.128" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/e1c68be7-0956-4090-8a8e-7f9e4e768e8e" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:51.397" ,
|
|
"name" : "bt0180-2844" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][C:2]([#6:5]([H])([H])([H]))([#1,#6:4])!@-[#6:1]([H])([H])-[#6:3](-[#8-:8])=[O:6]>>[#6:5]([H])([H])([H])\\[#6:2](-[#1,#6:4])!@=[#6:1]\\[#6:3](-[#8-:8])=[O:6]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:22.029" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/b44c46b6-fa25-4ce8-8b6f-7902b5227323" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:22.292" ,
|
|
"name" : "bt0270-3922" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#1,#6:18][c:14]1[c:13]([H])[c:12]([H])[c:4]([c:16]([H])[c:15]1[#1,#6,#8,#9:17])[C:1]([H:19])([H])[H:20]>>[#1,#6:18][c:14]1[c:13]([H])[c:12]([H])[c:4]([c:16]([H])[c:15]1[#1,#6,#8,#9:17])[C:1]([H:20])([H:19])[#6](-[#6]-[#6](-[#8-])=O)-[#6](-[#8-])=O"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:24.835" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/3c461bd7-7d3f-4ce3-a8ac-8cd9a5ec2e17" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:25.511" ,
|
|
"name" : "bt0022-2833" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:41.669" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/fceedfda-7aa0-49dd-9fa7-31f493370f52" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:41.993" ,
|
|
"name" : "bt0050-2173" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6:1]-1-[#6:2]-[#8:4]-1>>[#8]-[#6:1]-[#6:2]-[#8:4]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:12.056" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/26b55d01-3aa0-4dc5-8498-e5d00df6d67e" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:12.392" ,
|
|
"name" : "bt0353-4312" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:1]([H])-[#6:2]([H])1-[#6:3]([H])=[#6:4]([H])-[#6:5]([H])=[#6:6](-[$(F),$(Cl),$(I),$([#6]),$(Br),$([#16]-[#6]),$([#8]-[#6]):7])-[#6:8]([H])-1[#8:9]([H])>>[#8:1]-[#6:2]1-[#6:3]=[#6:4]-[#6:5]=[#6:6](-[$(F),$(Cl),$(I),$([#6]),$(Br),$([#16]-[#6]),$([#8]-[#6]):7])-[#6:8]=1-[#8:9]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:30.559" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/99f3f2ad-f494-440f-aed2-4cf6affd497b" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:30.839" ,
|
|
"name" : "bt0320" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:49.482" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/c08c7ea3-4388-4984-bd2d-4e74833c4e9a" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:49.771" ,
|
|
"name" : "bt0320-3863" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:8]-[#6:3]-1-[#6:4]-[#6:1]([H])([H])-[#6:2]([H])(-[#6:9])-[#6:5](=[O:7])-[#6:6]-1>>[#6:8]-[#6:3]-1-[#6:4]-[#6:1]([H])=[#6:2](-[#6:9])-[#6:5](=[O:7])-[#6:6]-1"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:52.118" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/383f7e5b-0e9f-4318-8ef4-19019b2edd4c" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:52.357" ,
|
|
"name" : "bt0011-4163.2" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][c:2]1[n:7][c:6][c:5][c:4][c:8]1!@-[#6:9]>>[#6:9]!@-[c:8]1[c:4][c:5][c:6][n:7][c:2]1-[#8]([H])"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:54.942" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/66244499-f386-4c2e-bda2-b7d04657601c" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:55.196" ,
|
|
"name" : "bt0143-3211" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:7]-[#8:1][S:2]([#8:6])(=[O:4])=[O:5]>>[#6:7]-[#8:1]([H]).[#8:6][S:2]([#8-])(=[O:4])=[O:5]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:40.361" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/24943f89-864a-4860-b4cf-4ed78e5bcbc6" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:40.658" ,
|
|
"name" : "bt0398-3470" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8-:11]-[#7+:9](=[O:10])-[#7:8]-1-[#6:7]-[#7:1]=[#6:2]([H])-[#7:3]=[#6:4]([H])-1>>[#8]-[#6:2]-1-[#7:1]-[#6:7]-[#7:8](-[#6:4](-[#8])-[#7:3]-1)-[#7+:9](-[#8-:11])=[O:10]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:14.562" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/0c4dfdba-8a07-44a0-8111-11f2a9656462" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:14.852" ,
|
|
"name" : "bt0260-2032" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:3]-[#16:2]-[#16:1]-[#6:4]>>[#6:4]-[#16:1]([H]).[#6:3]-[#16:2]([H])"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:15.907" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/261f0c32-928f-4d2a-b942-d7f4feda94e4" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:16.219" ,
|
|
"name" : "bt0219-4295" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[!#8:5]~[#7:4](~[!#8:6])-[#6:3](-[#8:1]([H]))-[#6,#7:2]>>[!#8:5]~[#7:4]~[!#8:6].[#6,#7:2]-[#6:3]=[O:1]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:42.504" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/a74bb415-ac00-4e5b-8fec-cccfa9085acb" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:42.766" ,
|
|
"name" : "bt0407" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:02.465" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/7c863d04-2fd1-4aad-971d-05bcb6d53b23" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:02.731" ,
|
|
"name" : "bt0407-3651" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#16;v2:1]-[#6:5]>>[#6:5][S:1]([#8-])=O"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:28.391" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/3faf1bbf-c909-4225-8424-f27617700c48" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:28.616" ,
|
|
"name" : "bt0349-3022" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:5]([H])-[c:6]1[c:7][c:8](-[#6:9](-[#8-:10])=[O:11])[c:1]([c:12][c:13]1-[#1,#8:14]([H]))-[#6](-[#8-])=O>>[#8:5]([H])-[c:6]1[c:7][c:8]([c:1][c:12][c:13]1-[#1,#8:14]([H]))-[#6:9](-[#8-:10])=[O:11]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:11.719" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/065c4e0d-2af2-48c2-88f1-6182e806b162" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2024-03-03 11:43:39.147" ,
|
|
"name" : "bt0353-4167" ,
|
|
"reactantFilterSmarts" : "[$(Oc1cccc(-c2ccccc2)c1O),$([#1A]C(C([#8-])=O)c1[c;H1][c;H1][c;H1][c;H1][c;H1]1),$([O;H1][C;H2]c1ccccc1),$(O=[C;H1]c1ccccc1),$([#8-][N+](=O)c1[c;H1][c;H1][c;H1][c;H1][c;H1]1),$(O[C;H2][C;H2]c1ccccc1),$([#1A]C([#1A])[C;H2][C;H2]c1ccccc1),$(C-,=C-,=C(-,=[*,#1])c1ccccc1)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[$(F),$(Cl),$(Br),$(I),$([S](c)-[#6]([H])([H])([H])),$(O(c)-[C]),$([C]),$([c]),$([N;D3;H0](c)):5]-[c:6]1[c:7]([H])[c:8]([H])[c:9]([H])[c:2]([H])[c:1]([H])1>>[#8]([H])-[c:2]1[c:9]([H])[c:8]([H])[c:7]([H])[c:6](-[$(F),$(Cl),$(Br),$(I),$([S](c)-[#6]([H])([H])([H])),$(O(c)-[C]),$([C]),$([c]),$([N;D3;H0](c)):5])[c:1]1-[#8]([H])"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:05.921" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/e9a78d87-3208-4fa8-85a9-b4d4b838a5ad" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:06.197" ,
|
|
"name" : "bt0432-4254" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6,#7,#8,#16:4][P:2]([#9,#16,#17,#35,#53:1])([#6,#8:5])=[#8,#16:6]>>[#8]([H])[P:2]([#6,#7,#8,#16:5])([#6,#8:4])=[#8,#16:6].[#9,#16,#17,#35,#53:1]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:08.847" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/96783633-a6e1-4171-b2f8-1bcfef7366c7" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:09.116" ,
|
|
"name" : "bt0219" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:15.907" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/261f0c32-928f-4d2a-b942-d7f4feda94e4" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:16.219" ,
|
|
"name" : "bt0219-4295" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[!#8:5]~[#7:4](~[!#8:6])-[#6:3](-[#8:1]([H]))-[#6,#7:2]>>[!#8:5]~[#7:4]~[!#8:6].[#6,#7:2]-[#6:3]=[O:1]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:36.945" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/f81565b8-6555-449f-b346-6db06c8e20c0" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:37.231" ,
|
|
"name" : "bt0023-esoil0069" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:1](-[#6:8]1:[#7:9]:[#6:10]2:[#6:13]:[#6:14]:[#6:15](-[#17:17]):[#6:16]:[#6:11]:2:[#8:12]:1)-[#6:2]1:[#6:3]:[#6:4]:[#6:5]:[#6:6]:[#6:7]:1>>[#8:1]=[#6:8]1-[#7:9]-[#6:10]2:[#6:13]:[#6:14]:[#6:15](-[#17:17]):[#6:16]:[#6:11]:2-[#8:12]-1.[#6:2](-[#8])1:[#6:3]:[#6:4]:[#6:5]:[#6:6]:[#6:7]:1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:10.6" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/73cb0cb4-0cfa-40c6-9ed7-f0c01f14b813" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:10.863" ,
|
|
"name" : "bt0005" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:18.862" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/ce8fb786-975c-4744-8fd0-ab44af03f68f" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:19.343" ,
|
|
"name" : "bt0005-3776" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[c:7]([H])1[c:8]([H])[c:9]([H])[c:10]2[c:11]([H])[c:2]([H])[c:1]([H])[c:12]([H])[c:5]2[c:6]([H])1>>[#8]([H])-[c:1]1[c:12]([H])[c:5]2[c:6]([H])[c:7]([H])[c:8]([H])[c:9]([H])[c:10]2[c:11]([H])[c:2]1-[#8]([H])"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:19.424" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/61ed7abb-ef87-4605-8a98-631dc04a14c8" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:19.97" ,
|
|
"name" : "bt0005-4282" ,
|
|
"productFilterSmarts" : "[$([#6]!@-c1cc([O;H1])c([O;H1])c2[c;H1][c;H1][c;H1][c;H1]c12),$([#6]!@-c1cc2[c;H1][c;H1][c;H1][c;H1]c2c([O;H1])c1[O;H1]),$(Cc1cc2ccc(O)c(O)c2[nH]c1=O),$(OC(=O)C1=[C;H1][C;H1]=[C;H1]C2=C1[C;H1]=[C;H1]C(O)=C2O),$(Oc1c(!@-*):cc2[c;H1][c;H1][c;H1][c;H1]c2c1O),$(Oc1cc(!@-*):c2[c;H1][c;H1][c;H1][c;H1]c2c1O),$(Oc1cc2CCCCc2cc1O),$(Oc1ccc(cc1O)-!@-c1ccccc1),$(Oc1ccc2ccsc2c1O),$(Oc1ccc2scnc2c1O),$(OC1=C(O)[C;R1]=c(:[c,n,o,s])c(:[c,n,o,s])=[C;R1]1)]" ,
|
|
"reactantFilterSmarts" : "[$([#1,#8]~C(C([#8-])=O)c1ccccc1C([#8-])=O),$([#6,#7,#8,F,#16,Cl,Br,I]-c1[c;H1][c;H1][c;H1][c;H1][c;H1]1),$([#6]-c1[c;H1][c;H1][c;H1]c(-[#6;H3])[c;H1]1),$([#6]-c1[c;H1][c;H1]c([C;H1]=O)[c;H1][c;H1]1),$([#6]-c1[c;H1][c;H1]c([C;H2][O;H1])[c;H1][c;H1]1),$([#8-]C(=O)c1[c;H1][c;H1][c;H1]c(-[C,F,Cl,Br,I])[c;H1]1),$([#8-]C(=O)c1[c;H1][c;H1]c(-[#7,#8,#16])[c;H1][c;H1]1),$([#8-]C(=O)c1[c;H1][c;H1]c([c;H1][c;H1]1)C([#8-])=O),$([#8;H1]~[#6]1[#6]=,:[#6][#6]=,:[#6][#6]1~[#8;H1]),$([#8]~[#6]-c1[c;H1][c;H1][c;H1][c;H1]c1-[#6;H3]),$([#8]~C(@-[#6])@-[#6]),$([O-][N+](=O)c1ccccc1),$([O-]C(=O)c1ccc2ccccc2c1),$(C-,=C-,=C(-,=[*,#1])c1ccccc1),$(C1=Cc2cccc3cccc1c23),$(Nc1ccc(Cl)cc1Cl),$(O=c1ccncc1),$(O[C;H2][C;H2]c1ccccc1)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][c:1]1[c:7][c:10][c:9][#6,#7;a:8][c:2]1[H]>>[#8]-[c:1]1[c:7][c:10][c:9][#6,#7;a:8][c:2]1-[#8]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:20.055" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/49dbc364-e73b-425d-9263-5c2c872b98da" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:20.563" ,
|
|
"name" : "no name" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:7]([H])-[#6:1]([H])-1-[#6:2]=[#6:3]-[#6:4]=[#6:5]-[#6:6]([H])-1-[#8:8]([H])>>[#8:7]([H])-[#6:1]=1-[#6:2]=[#6:3]-[#6:4]=[#6:5]-[#6:6]=1-[#8:8]([H])"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:21.019" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/d6733b35-41be-4226-9c72-31a171e3f9f7" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:21.306" ,
|
|
"name" : "bt0270-3919" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][C:1]([H:18])([H:19])[c:5]1[c:12]([H])[c:13]([H])[c:14](-[#6,#8,#9:17])[c:15]([H])[c:16]([H])1>>[H:19][C:1]([H:18])([#6](-[#6]-[#6](-[#8-])=O)-[#6](-[#8-])=O)[c:5]1[c:12]([H])[c:13]([H])[c:14](-[#6,#8,#9:17])[c:15]([H])[c:16]([H])1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:56.327" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/5a9a492b-03f1-4530-ab16-02fe3aa20022" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:56.578" ,
|
|
"name" : "bt0242-esoil0010" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1]([H])([H])1-[#6:2]-[#6:3]-[#6;H0;X4:4]-[#6:5]([H])([H])-1>>[#6:1]([H])(-[#8])1-[#6:2]-[#6:3]-[#6;H0;X4:4]-[#6:5]([H])([H])-1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
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"creationDate" : "2022-08-22 12:40:59.688" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/fb21956e-a141-4856-81f9-86e666a537b6" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:59.96" ,
|
|
"name" : "bt0243-4301" ,
|
|
"reactantFilterSmarts" : "[$(C=C=O),$([H]N(C)C([H])=O),$(*n1c(=O)n(*)c(=O)n(*)c1=O)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6,#7:6][#6:7](=[O:8])[#7;!$(N(CC)C(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)n1cnc2c(N)ncnc12)!$(NC(CCC(=O)NC(CS)C(=O)NCC([O-])=O)C([O-])=O):1]!@-[#6;A:2][H:3]>>[#6,#7:6][#6:7](=[O:8])[#7:1][H:3].[#6;A:2]=O"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:45.158" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/de5e86d7-b75f-4d69-bc03-3fa41c17071f" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:45.428" ,
|
|
"name" : "bt0416" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:04.956" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/d8871758-4627-4908-882c-4ab3cc17e773" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:05.226" ,
|
|
"name" : "bt0416-4269" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:2]([H])1=,:[#6:1]([H])[c:5]2[c:11][c:10][c:9][c:8][c:4]2[#6,#7,#8,#16:3]1>>[#8]([H])-[#6:2]-1-[#6,#7,#8,#16:3]-[c:4]2[c:8][c:9][c:10][c:11][c:5]2-[#6:1]-1-[#8]([H])"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:05.275" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/5fb87660-c41f-446e-a3de-46d88c805fca" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:05.551" ,
|
|
"name" : "bt0416-4253" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:5]-1-[#6:6]-[c:7]2[c:9][c:10][c:11][c:12][c:8]2-[#6:1]([H])=[#6:2]([H])-1>>[#8]-[#6:2]([H])-1-[#6:5]-[#6:6]-[c:7]2[c:9][c:10][c:11][c:12][c:8]2-[#6:1]([H])-1-[#8]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:23.293" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/948c2ae1-7dec-47af-b902-7d22085373a9" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:23.575" ,
|
|
"name" : "bt0230-3525" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8]([H])-[c:1]1[c:4]([H])[c:3][c:7]([c:6][c:5]([H])1)-[#6:8](-[#8-:9])=[O:10]>>[#8-:9]-[#6:8](=[O:10])-[c:7]1[c:3][c:4]([H])[c:1]([H])[c:5]([H])[c:6]1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:51.196" ,
|
|
"description" : "no description" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/6d67e127-1d1c-41ad-8741-410200449905" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:51.448" ,
|
|
"name" : "Eawag-Soil-0007" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:40.679" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/c1691891-bb94-46c4-b9e1-1d408debf81b" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:40.94" ,
|
|
"name" : "Eawag-Soil-0007-esoil0038" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6;X3:1](=[#8:2])-[#7:3]-[#16]-[#7:4](-[#6:5])-[#6:6]>>[#6;X3:1](=[#8:2])-[#7X3:3].[#7:4](-[#6:5])-[#6:6]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:40.985" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/b97e1037-58b4-43e0-b4a1-f52a8ec06737" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:41.282" ,
|
|
"name" : "Eawag-Soil-0007-esoil0039" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1](=[#8:2])-[#7:3]-[#16]-[#6](-[#17])(-[#17])(-[#17])>>[#6:1](=[#8:2])-[#7:3]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:35.439" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/20d0844c-013d-4b95-97ee-0f4a26668102" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:35.715" ,
|
|
"name" : "bt0214-1877" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#8:7][C:3]1([H])[#6:2]([H])=[#6:1][C:6]([H])([#8:9][H])[#6:5]([H])=[#6:4]1>>[H][#8:9]-[#6:6]-1=[#6:5]-[#6:4]=[#6:3](-[#8:7][H])-[#6:2]=[#6:1]-1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:27.321" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/fcb8490c-433d-46c7-9880-b5bc85df8519" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:27.551" ,
|
|
"name" : "Eawag-Soil-0001-esoil0005" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1]-[#6:2]-[#6:3]-[#6:4]-[#6:5]-[#6:6]-[#6:7]-[#6:8]-[#16:9]-[#6](-[#8]([H]))=[#8]>>[#6:1]-[#6:2]-[#6:3]-[#6:4]-[#6:5]-[#6:6]-[#6:7]-[#6:8]-[#16:9]"
|
|
}, {
|
|
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|
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"creationDate" : "2022-08-22 12:41:04.56" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/fc2b1394-dfe5-45f2-9586-f9e100976400" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:04.865" ,
|
|
"name" : "bt0225-3862" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:2]([H])([H])([H])[C:1]([#6:16])([c:10]1[c:13][c:14](-[!#9!#17!#35!#53:19])[c:15](-[#8:17]([H]))[c:11](-[!#9!#17!#35!#53:20])[c:12]1)[c:4]1[c:8][c:7](-[!#9!#17!#35!#53:21])[c:6](-[#8:18]([H]))[c:5](-[!#9!#17!#35!#53:22])[c:9]1>>[#6:16][C:1]([#8]([H]))([#6:2]([H])([H])-[c:4]1[c:8][c:7](-[!#9!#17!#35!#53:21])[c:6](-[#8:18]([H]))[c:5](-[!#9!#17!#35!#53:22])[c:9]1)[c:10]1[c:12][c:11](-[!#9!#17!#35!#53:20])[c:15](-[#8:17]([H]))[c:14](-[!#9!#17!#35!#53:19])[c:13]1"
|
|
}, {
|
|
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"creationDate" : "2022-08-22 12:43:39.368" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/b3ffb92e-8a0e-4d63-8381-25945cd4b82d" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:39.632" ,
|
|
"name" : "bt0079" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:58.966" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/c8a7d284-1a06-4eba-a0b5-69751de80f0c" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:59.225" ,
|
|
"name" : "bt0079-1087" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#8:2]-[#7:1]([H])-[c:5]1[c:6][c:9][c:8][c:10][c:7]1>>[O:2]=[#7:1]-[c:5]1[c:6][c:9][c:8][c:10][c:7]1"
|
|
}
|
|
]
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:41:51.772" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/2686ad81-d309-4e2f-87b4-d3ed66954114" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:52.055" ,
|
|
"name" : "bt0011-4163" ,
|
|
"reactantFilterSmarts" : "[$([O-][N+](=O)c1ccccc1),$([#6]-c1[c;H1][c;H1][c;H1]c(-[#6])[c;H1]1),$(Oc1cccc(O)c1),$([#6]-c1cccc(-[F,Cl,Br,I])c1),$([#8]~C(@-[#6])@-c1ccccc1),$([#1,#8]~C(C([#8-])=O)c1ccccc1C([#8-])=O),$(O[C;H2][C;H2]c1ccccc1),$([#1A]C([#1A])[C;H2][C;H2]c1ccccc1),$(C-,=C-,=C(-,=[*,#1])c1ccccc1)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
|
"smirks" : "[H][c:2]1[c:7]([H])[c:6]([H])[c:5]([H])[c:4]([H])[c:8]1!@-[#6:9]>>[#6:9]!@-[c:8]1[c:4]([H])[c:5]([H])[c:6]([H])[c:7]([H])[c:2]1-[#8]([H])"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:42:15.747" ,
|
|
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|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/bc4bc5f7-c527-4798-99e3-28583e8ac8b1" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:15.999" ,
|
|
"name" : "bt0086-4153" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:6]([H])([H])([H])-[#6:1]([H])(-[#6:7]([H])([H])([H]))-[#7+](-[#8-])=O>>[#6:6]([H])([H])([H])-[#6:1](-[#6:7]([H])([H])([H]))=O"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:46.726" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/f18594e3-70de-4d8a-a33b-a960efde3edb" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:46.986" ,
|
|
"name" : "bt0337-3544" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H:6][#6;A;!$(C(C(=O)O)CC=,-O):1]([$([H]),$([#6;H3]),$([#6;H2]-[C](-[O-])=O):7])([#6:2]([H])(-[#6:3])-[#8:4]([H]))[#6:8](-[#8-:9])=[O:10]>>[H:6][#6:1](-[$([H]),$([#6;H3]),$([#6;H2]-[C](-[O-])=O):7])-[#6:8](-[#8-:9])=[O:10].[#6:3]-[#6:2](-[#8-])=[O:4]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:43.835" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/b678f170-a260-4c0b-ba4f-1c460218fb64" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:44.073" ,
|
|
"name" : "bt0217" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:03.504" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/5fb0c492-805e-403c-8f23-2118e7e11155" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:03.834" ,
|
|
"name" : "bt0217-3026" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6:2]-1-[#8:3]-[#6:1]-1-[c:5]1[c:6][c:7][c:8][c:9][c:10]1>>[O:3]=[#6:2]-[#6:1]-[c:5]1[c:6][c:7][c:8][c:9][c:10]1"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:53.433" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/32f5c450-eaf3-486c-9627-a0f9fd5144fb" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:53.749" ,
|
|
"name" : "bt0013-esoil0082" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6:6]1:[#6:5]([H]):[#6:4]([H]):[#6:3]([H]):[#6:2]([H]):[#6:1]:1-[#7:7]-[#6:8]1:[#7:9]:[#6:10]:[#6:11]:[#6:12]:[#7:13]:1>>[H][#6:6]1:[#6:5]([H]):[#6:4](-[#8]):[#6:3]([H]):[#6:2]([H]):[#6:1]:1-[#7:7]-[#6:8]1:[#7:9]:[#6:10]:[#6:11]:[#6:12]:[#7:13]:1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:49.22" ,
|
|
"description" : "no description" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/0898536f-c9b8-4bd4-8e59-a595ac73d694" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:49.485" ,
|
|
"name" : "bt0023" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:35.632" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/aca0d9aa-0b3a-48e0-9abf-5a46b4536268" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:35.901" ,
|
|
"name" : "bt0023-esoil0001" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:1](-[#6:8]1:[#6:9]:[#6:10]:[#6:11]:[#6:12]:[#7:13]:1)-[#6:2]1:[#6:3]:[#6:4]:[#6:5]:[#6:6]:[#6:7]:1>>[#8:1]=[#6:8]1-[#6:9]=[#6:10]-[#6:11]=[#6:12]-[#7:13]-1.[#6:2](-[#8])1:[#6:3]:[#6:4]:[#6:5]:[#6:6]:[#6:7]:1"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:35.944" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/105b000c-85ef-4a8e-948a-fc00dbb0755b" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:36.209" ,
|
|
"name" : "bt0023-esoil0002" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "([#8:1]1-[#6:2]-[#6:3]-[#8:4]-[#6;X4:5]-1)>>[#8:1]-[#6:2]-[#6:3]-[#8:4].[#6;D4:5]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:36.271" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/5dfaf686-f928-4b31-884e-4b3b964a4561" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:36.525" ,
|
|
"name" : "bt0023-esoil0065" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:1](-[#6:2]:[#7:3])-[#6:4]-[#6:5]>>[#8:1]-[#6:2]:[#7:3].[#6:4]-[#6:5](-[#8])"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:36.587" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/42299a3d-10b8-4b28-8ab8-4a76136ca582" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:36.897" ,
|
|
"name" : "bt0023-esoil0068" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:1](-[#6:8]1:[#6:9]:[#7:10]:[#6:11]2:[#6:14]:[#6:15]:[#6:16]:[#6:17]:[#6:12]:2:[#7:13]:1)-[#6:2]1:[#6:3]:[#6:4]:[#6:5]:[#6:6]:[#6:7]:1>>[#8:1]=[#6:8]1-[#6:9]=[#7:10]-[#6:11]2:[#6:14]:[#6:15]:[#6:16]:[#6:17]:[#6:12]:2-[#7:13]-1.[#6:2](-[#8])1:[#6:3]:[#6:4]:[#6:5]:[#6:6]:[#6:7]:1"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:36.945" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/f81565b8-6555-449f-b346-6db06c8e20c0" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:37.231" ,
|
|
"name" : "bt0023-esoil0069" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:1](-[#6:8]1:[#7:9]:[#6:10]2:[#6:13]:[#6:14]:[#6:15](-[#17:17]):[#6:16]:[#6:11]:2:[#8:12]:1)-[#6:2]1:[#6:3]:[#6:4]:[#6:5]:[#6:6]:[#6:7]:1>>[#8:1]=[#6:8]1-[#7:9]-[#6:10]2:[#6:13]:[#6:14]:[#6:15](-[#17:17]):[#6:16]:[#6:11]:2-[#8:12]-1.[#6:2](-[#8])1:[#6:3]:[#6:4]:[#6:5]:[#6:6]:[#6:7]:1"
|
|
} ,
|
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{
|
|
"aliases" : [ ] ,
|
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"creationDate" : "2022-08-22 12:40:37.278" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/536331c3-bb0f-4093-ac6f-2dbb293a26de" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:37.554" ,
|
|
"name" : "bt0023-esoil0070" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:1](-[#6:8]1:[#7:9]:[#6:10](-[#8:14]-[#6:15]([H])([H])([H])):[#6:11]:[#6:12](-[#8:16]-[#6:17]([H])([H])([H])):[#7:13]:1)-[#6:2]1:[#6:3]:[#6:4]:[#6:5]:[#6:6]:[#6:7]:1>>[#8:1]=[#6:8]1-[#7:9]=[#6:10](-[#8:14]-[#6:15]([H])([H])([H]))-[#6:11]=[#6:12](-[#8:16]-[#6:17]([H])([H])([H]))-[#7:13]-1.[#6:2](-[#8])1:[#6:3]:[#6:4]:[#6:5]:[#6:6]:[#6:7]:1"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:37.604" ,
|
|
"description" : " " ,
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"engine" : "ambit" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/af0cf6ad-23a8-40c7-adae-660ba390c9ee" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:37.877" ,
|
|
"name" : "bt0023-3819" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][C:4]([#6:7])([#6:8])@-[#8:1]@-[#6:3](-[#6:6])-[#6:9]>>[#6:6]-[#6:3](-[#6:9])-[#8:1].[#6:7]-[#6:4](-[#6:8])=O"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:37.943" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/f0ce922f-defe-4cc8-8b6f-43b20582e864" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:38.247" ,
|
|
"name" : "bt0023-3854" ,
|
|
"reactantFilterSmarts" : "[$(COC=O),$([#1A]C([O;H1])OC)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6;A;!$([#6]=[#8]):3]!@-[#8:2]!@-[#6;!$([#6]=[#8]):1]>>[#6:1]-[#8:2].[#6;A:3]=O"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:37.943" ,
|
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/f0ce922f-defe-4cc8-8b6f-43b20582e864" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:38.247" ,
|
|
"name" : "bt0023-3854" ,
|
|
"reactantFilterSmarts" : "[$(COC=O),$([#1A]C([O;H1])OC)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6;A;!$([#6]=[#8]):3]!@-[#8:2]!@-[#6;!$([#6]=[#8]):1]>>[#6:1]-[#8:2].[#6;A:3]=O"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:41.677" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/87ab2f41-07a2-4c66-89a9-3f191129d2ba" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:41.916" ,
|
|
"name" : "Eawag-Soil-0010-esoil0044" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1]1(-[#8:9][H]):[#6:2](-[#8:10][H]):[#6:3]:[#6:4](!@-[#7:7]):[#6:5]:[#6:6]:1>>[#6:1]1(-[#8:9][H]):[#6:2](-[#8:10](-[#6])):[#6:3]:[#6:4](!@-[#7:7]):[#6:5]:[#6:6]:1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:20.045" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/355aef15-3034-42f9-82bb-5f463c47ef4e" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:20.308" ,
|
|
"name" : "bt0350-3319" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:6]-[#7:3]-[#6:2]=[#7:1]-[#6:5]>>[#6:5]-[#7:1]-[#6:2]=O.[#6:6]-[#7:3]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:36.428" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/b81c8b29-fde7-4427-88ee-d47ad8d0ea00" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:36.687" ,
|
|
"name" : "bt0387-3298" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#7;AH2][c:3]1[c:4][c:5][c:6]([c:7][c:8]1)[S:9]([#8-:12])(=[O:10])=[O:11]>>[#8]([H])-[c:3]1[c:4][c:5][c:6]([c:7][c:8]1)[S:9]([#8-:12])(=[O:11])=[O:10]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:02.62" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/2e47f64c-4b06-44f1-8b2f-d7ce5f2d7fa3" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:02.883" ,
|
|
"name" : "bt0351-3769" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:7]([H])-[#6:6](-[#6:8](-[#8-:9])=[O:10])=[#6:5](-[#1,#6,#17:11])-[#6:1]=[#6:2]-[#6;R0:3](-[#1,#6,#16:13])=[O:12]>>[#8-:9]-[#6:8](=[O:10])-[#6:6](=[O:7])-[#6:5](-[#1,#6,#17:11])-[#6:1]=[#6:2].[#8-]-[#6:3](-[#1,#6,#16:13])=[O:12]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:47.708" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/e0359835-846d-4bdc-b7b4-50ea8148d1f4" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:48.024" ,
|
|
"name" : "bt0014-4215" ,
|
|
"productFilterSmarts" : "[$(OC1=[C;R1]C2=C([C;R1]=C1O)[C,N]=CC=C2),$(Oc1cccc(c1O)[N+]([O-])=O)]" ,
|
|
"reactantFilterSmarts" : "[$([O;H1]c(:c):c([O;H1]):[c,n]),$([#7;H2]-c(:c):c([O;H1]):c),$(O[C;H2][C;H2]c1ccccc1)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][c:1]1[c:8][#6,#7;a:7][c:6][c:5][c:4]1-[#8;!$([O;H1]c1cccc([O;H1])c1):9][H]>>[#8:9]([H])-[c:4]1[c:5][c:6][#6,#7;a:7][c:8][c:1]1-[#8]([H])"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:54.285" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/703d866b-1f10-48ee-980e-78f17b259a87" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:54.564" ,
|
|
"name" : "bt0154-1367" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H:11][#8:10]-[c:9]1[c:6][c:1]([H])[c:7][c:8](-[#8:13][H:14])[c:4]1-[#8][H]>>[H:11][#8:10]-[c:9]1[c:6][c:1](-[#8])[c:7][c:8](-[#8:13][H:14])[c:4]1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:20.698" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/284e599f-0b30-4323-92ab-608b38044e88" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:20.962" ,
|
|
"name" : "bt0385-3220" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:2]-[#8:1]-[#6](=O)-[#8:4]-[#6:6]>>[#6:2]-[#8:1].[#6:6]-[#8:4]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:22.443" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/cfa0ae3b-9f8d-48f8-99da-3801e14436b3" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:22.657" ,
|
|
"name" : "bt0188" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:38.289" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/37f8a89c-eb5e-479a-b183-4db200b2430c" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:38.565" ,
|
|
"name" : "bt0188-1382" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H:11][c:1]1[c:4][c:3][c:5]([n:9]1[H:10])-[#6:7](-[#8-:6])=[O:8]>>[H:11][#8]-[c:1]1[c:4][c:3][c:5]([n:9]1[H:10])-[#6:7](-[#8-:6])=[O:8]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:45.618" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/f00a5128-7c80-4223-82c4-98d669355026" ,
|
|
"identifier" : "simple-rule" ,
|
|
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}
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"identifier" : "parallel-rule" ,
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"name" : "bt0198" ,
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{
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|
|
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|
|
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|
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|
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|
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|
|
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{
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"name" : "Eawag-Soil-0006-esoil0037" ,
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}
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|
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|
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|
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|
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|
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|
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|
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|
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"identifier" : "parallel-rule" ,
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"lastModified" : "2022-08-22 12:42:46.982" ,
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"name" : "Eawag-Soil-0034" ,
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{
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"identifier" : "simple-rule" ,
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"name" : "Eawag-Soil-0034-esoil0017" ,
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|
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"identifier" : "parallel-rule" ,
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|
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"name" : "bt0428" ,
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{
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"identifier" : "simple-rule" ,
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"name" : "bt0428-3946" ,
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}
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"identifier" : "simple-rule" ,
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"name" : "Eawag-Soil-0003-esoil0067" ,
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|
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|
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}
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|
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|
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|
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|
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|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
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|
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|
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|
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|
|
"smirks" : "[c:7]1[c:6][c:5][c:3]([c:9][c:8]1)-[#7:1]=[#7:2]-[c:4]1[c:10][c:11][c:12][c:13][c:14]1>>[#7:1]([H])([H])-[c:3]1[c:5][c:6][c:7][c:8][c:9]1.[#7:2]([H])([H])-[c:4]1[c:14][c:13][c:12][c:11][c:10]1"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:31.871" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/abffff3b-9cf1-49ae-a5ec-25ab45935cc9" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:32.167" ,
|
|
"name" : "bt0332-esoil0012" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6;!R;A:1]([H])([H])([H])-[#6;X4;r6;A;H0:2](-[#6;!R;A:3]([H])([H])([H]))-[#6;r6;A:4]>>[#6;!R;A:1]([H])([H])(-[#8])-[#6;X4;r6;A;H0:2](-[#6;!R;A:3]([H])([H])([H]))-[#6;r6;A:4]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:12.868" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/61a27ff0-cbb1-4cea-b1d5-96d53e932f2d" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:13.183" ,
|
|
"name" : "bt0227-1872" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8-]S(=O)(=O)[#6:2]=[O:4]>>[#8-]-[#6:2]=[O:4]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:33.096" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/407888db-c332-4bb3-a5d7-82afd4a31b48" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:33.343" ,
|
|
"name" : "bt0286" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:52.417" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/3fa6e678-1d08-46b3-88e7-e7c197019983" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:52.684" ,
|
|
"name" : "bt0286-846" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6:8](-[$([#1,*]):2])[S:3]([#8:6])(=[O:4])=[O:5]>>[#6:8](-[$([#1,*]):2])=O.[#8:6][S:3]([#8:4])=[O:5]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:28.359" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/7147ce0a-e841-4d6c-8bfa-108619fe80e3" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:28.894" ,
|
|
"name" : "bt0427-3943" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#8:2][C:1]([#6:5])([#6:6])[#6:3]-[#6:7](-[#6,#8:9])=[O:8]>>[#6:5]-[#6:1](-[#6:6])=[O:2].[#6:3]-[#6:7](-[#6,#8:9])=[O:8]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:11.079" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/0ae8080c-ac8d-4145-9cc5-60328f8ec66e" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:11.351" ,
|
|
"name" : "bt0077-441" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H:4][#8]-[#8:2]-[#6:3]>>[H:4][#8:2]-[#6:3]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:30.548" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/c0e739ee-ef1a-4ff0-ac14-c9fd3ab10a0c" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:30.777" ,
|
|
"name" : "bt0348-4122" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8-:8]-[#6:6](=[O:7])-[#6:5](\\[#17,#35,#53:14])=[#6:4](\\[#17,#35,#53])/[#6:3](/[#17,#35,#53])=[#6:2](/[#17,#35,#53])-[#6:1](-[#8-:16])=[O:17]>>[#8]-[#6:3](-[#6:2]-[#6:1](-[#8-:16])=[O:17])-[#6:4](-[#8-])=O.[#8-:8]-[#6:6](=[O:7])-[#6:5]-[#17,#35,#53:14]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:58.593" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/d34ad904-4d89-48a4-9e57-18b96f26aca4" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:58.847" ,
|
|
"name" : "bt0031" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:23.634" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/5004079d-63d1-4938-8fb3-91ce90c97d62" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:23.91" ,
|
|
"name" : "bt0031-1217" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "N#C[c:4]1[c:8][c:7][c:6][c:10][c:9]1>>[H][#8]-[c:4]1[c:8][c:7][c:6][c:10][c:9]1"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:33.088" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/5bbcc3c6-8f9b-4a7f-a8b5-3ccbb5d0fa9e" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:33.397" ,
|
|
"name" : "bt0166-3562" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#1,#6:12]-[c:2]1[c:3]([H])[c:4]([H])[c:5]2[c:11]([H])[c:10]([H])[c:9]([H])[c:8]([H])[c:6]2:[n:1]:1>>[#1,#6:12]-[#6:2]1=[#6:3]-[#6:4](=O)[c:5]2[c:11]([H])[c:10]([H])[c:9]([H])[c:8]([H])[c:6]2[#7:1]1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:33.445" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/1c3592d5-148a-475d-8658-96f7dbc15906" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:33.721" ,
|
|
"name" : "bt0313-1587" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#1,#6,#17,#35,#53:9]-[#6:7]-1=[#6:6](-[#1,#6,#17,#35,#53:10])-[#6:2](=[O:8])-[#8:3]-[#6:4]-1=[#6:5]>>[#6:5]-[#6:4](=[O:3])\\[#6:7](-[#1,#6,#17,#35,#53:9])=[#6:6](-[#1,#6,#17,#35,#53:10])/[#6:2](-[#8-])=[O:8]"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:43:22.113" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/2222f487-5dca-4fbb-9b12-fa42c865751b" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:22.354" ,
|
|
"name" : "bt0062" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:37.942" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/857ab6c5-b254-4c04-977d-85affe14ad54" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:38.241" ,
|
|
"name" : "bt0062-925" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#8]-[#7:3]=[#6:4]([H])-[$([#1,*]):6]>>[$([#1,*]):6][C:4]#[N:3]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:09.949" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/d694e1b7-d81f-4936-8209-3a461b0a722f" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:10.211" ,
|
|
"name" : "bt0386-3347" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[Cl:10][C:9]([Cl:11])([#1,#9:12])[#16;X2:2]-[#7:1]-[c:8]1[c:3][c:4][c:5][c:6][c:7]1>>[#7:1]-[c:8]1[c:3][c:4][c:5][c:6][c:7]1.[#16;X2:2][C:9]([Cl:11])([Cl:10])[#1,#9:12]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:27.38" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/80170026-277c-4b6c-b14b-dac6e0bc124a" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:27.667" ,
|
|
"name" : "bt0257-3855.1" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1]=[#6:2]@-[#6:3]([H])-2-[#8:6]-[#6:4]([H])-2@-[#6:5]=[#6:7]>>[#6:1]=[#6:2]-[#6:3](-[#8:6])=[#6:4]([H])-[#6:5]=[#6:7]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:47.396" ,
|
|
"description" : "no description" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/eff3276c-bfb6-4660-a194-8e6f2e6a82f4" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:47.663" ,
|
|
"name" : "bt0332" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:31.871" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/abffff3b-9cf1-49ae-a5ec-25ab45935cc9" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:32.167" ,
|
|
"name" : "bt0332-esoil0012" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6;!R;A:1]([H])([H])([H])-[#6;X4;r6;A;H0:2](-[#6;!R;A:3]([H])([H])([H]))-[#6;r6;A:4]>>[#6;!R;A:1]([H])([H])(-[#8])-[#6;X4;r6;A;H0:2](-[#6;!R;A:3]([H])([H])([H]))-[#6;r6;A:4]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:32.238" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/c6c8e398-9aef-4f0a-b0a4-52c71501c42f" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:32.756" ,
|
|
"name" : "bt0332-esoil0016" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6;A;!R:1]([H])([H])([H])-[#6:3](=[#8:4])-[#7:2](-[#6;a;R:5])-[#6;X4:6]([H])([H])>>[#6;A;!R:1]([H])([H])(-[#8])[#6:3](=[#8:4])-[#7:2](-[#6;a;R:5])-[#6;X4:6]([H])([H])"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:32.787" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/736e96c0-e563-4561-94c7-6300dc0eb60f" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:33.056" ,
|
|
"name" : "bt0332-3924" ,
|
|
"reactantFilterSmarts" : "[$([H]O[#6;H2]),$([#6]C([#6])(c1ccc(O)cc1)c1ccc(O)c(-[F,Cl,Br,I])c1)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][C:3]([H:4])([H:5])[#6;$([C]([CH3])-1=[C]-[C]-[C]-[C]-[C]-1),$([C]([CH3])(-[#6;H3])(-[#6;a])-[#6;a]),$([C]([CH3])(-[#9,#17,#35,#53])(-[#9,#17,#35,#53])-[#9,#17,#35,#53]),$([C]([CH3])(-[#6H3])(-[C])-[#6,#8]),$([C]([CH3])(-[C])=O):6]>>[H:4][C:3]([H:5])([#6:6])O"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:04.912" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/0d941aac-758d-4af3-a09b-0ad37eef8f9b" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:05.182" ,
|
|
"name" : "bt0208-3256" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:1]([H])-[c:11]1[c:6]([H])[c:7]([H])[c:8]([H])[c:9]([H])[c:10]([H])1>>[#8]P([#8-])(=O)[#8:1]-[c:11]1[c:6]([H])[c:7]([H])[c:8]([H])[c:9]([H])[c:10]([H])1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:27.052" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/89250c20-788a-4453-955d-a92061a6c6ea" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:27.317" ,
|
|
"name" : "bt0388-4159" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#7;AH2][c:1]1[c:4][c:5][c:6](-[$([O]([H])),$([N+](-[O-])=O):7])[c:8][c:9]1>>[#8]([H])-[c:1]1[c:4][c:5][c:6](-[$([O]([H])),$([N+](-[O-])=O):7])[c:8][c:9]1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
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}
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"identifier" : "simple-rule" ,
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{
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"identifier" : "simple-rule" ,
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"name" : "bt0333-3583" ,
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"name" : "bt0234" ,
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{
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|
"name" : "bt0001-3568" ,
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|
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|
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|
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|
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|
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|
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}, {
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|
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|
|
"identifier" : "parallel-rule" ,
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|
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"name" : "bt0318" ,
|
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{
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"identifier" : "simple-rule" ,
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|
|
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|
|
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|
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} ,
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{
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"identifier" : "simple-rule" ,
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|
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"identifier" : "parallel-rule" ,
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{
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"identifier" : "simple-rule" ,
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"name" : "bt0431-4039" ,
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}
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"identifier" : "simple-rule" ,
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"identifier" : "simple-rule" ,
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"identifier" : "simple-rule" ,
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|
|
"name" : "bt0404-3928" ,
|
|
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|
|
"identifier" : "parallel-rule" ,
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|
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|
|
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|
|
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|
"identifier" : "simple-rule" ,
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|
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|
|
"name" : "bt0417-3777" ,
|
|
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|
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}
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|
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|
|
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|
|
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|
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|
|
"name" : "bt0372-3657" ,
|
|
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|
"identifier" : "parallel-rule" ,
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|
|
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|
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{
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|
"identifier" : "simple-rule" ,
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|
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|
|
"name" : "bt0421-3907" ,
|
|
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|
|
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|
|
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|
}
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"identifier" : "parallel-rule" ,
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|
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{
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|
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|
"smirks" : "[#6:1]1-[#6:2]([H])([H])-[#6:3]-[#6:4](!@-[#7:7]([H])-[#6:8](=[#8:9])-[#7:10])-[#6:5]-[#6:6]-1>>[#6:1]1-[#6:2](-[#8])([H])-[#6:3]-[#6:4](!@-[#7:7]([H])-[#6:8](=[#8:9])-[#7:10])-[#6:5]-[#6:6]-1"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:55.982" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/ddf0c6a9-add3-47a1-88cd-0e9cd0ea345e" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:56.263" ,
|
|
"name" : "bt0242-esoil0009" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1]([H])([H])1-[#7:2]-[#6:3]-[#16,#7:4]-[#6:5]-1>>[#6:1]([H])(-[#8])1-[#7:2]-[#6:3]-[#16,#7:4]-[#6:5]-1"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:56.327" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/5a9a492b-03f1-4530-ab16-02fe3aa20022" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:56.578" ,
|
|
"name" : "bt0242-esoil0010" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1]([H])([H])1-[#6:2]-[#6:3]-[#6;H0;X4:4]-[#6:5]([H])([H])-1>>[#6:1]([H])(-[#8])1-[#6:2]-[#6:3]-[#6;H0;X4:4]-[#6:5]([H])([H])-1"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:56.643" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/5b69c669-668f-423e-9429-87f0818bd546" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:56.915" ,
|
|
"name" : "bt0242-esoil0026" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6:1]([H])1-[#6:2]-[#6:3]-[#7;X3:4](-[#6;A;!R:7])-[#6:5]-[#6:6]-1>>[H][#6:1](-[#8])1-[#6:2]-[#6:3]-[#7;X3:4](-[#6;A;!R:7])-[#6:5]-[#6:6]-1"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:56.958" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/209f9bff-3955-43a4-b908-900aeaeef2cd" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:57.247" ,
|
|
"name" : "bt0242-3805" ,
|
|
"reactantFilterSmarts" : "[$([O-]C(=O)C1Cc2ccccc2C1=O),$([O-]C(=O)C1C(=O)Cc2ccccc12)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6;A;!$(CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)n1cnc2c(N)ncnc12)!$(CCC(=O)NC(CS)C(=O)NCC([O-])=O)!$(CC(=O)NC(CS)C(=O)NCC([O-])=O)!$(C(C!@-,!@=[#7,#8])([H])([H])[C]):3]([H:2])([#6;X3:5])[#6:6]>>[H:2][C:3]([#6;X3:5])([#6:6])[#8]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:57.3" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/b6a09528-e5fc-4743-8d26-d685291121d6" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:57.569" ,
|
|
"name" : "bt0242-3804" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#7,#8:7]~[#6:5][#6;A;!R!$(CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)n1cnc2c(N)ncnc12)!$(CCC(=O)NC(CS)C(=O)NCC([O-])=O)!$(CC(=O)NC(CS)C(=O)NCC([O-])=O):3]([H])([H:2])[#6:6]>>[#7,#8:7]~[#6:5][C:3]([H:2])([#6:6])[#8]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:57.616" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/b47447a2-e251-4a2d-87d0-c955d2a8eb46" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:57.899" ,
|
|
"name" : "bt0242-3803" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6;A;R1;!$([CR1]([H])([H])([#6;X4])[#6;X4]-[#7,#8]):3]([H:2])([#6;X4:5])[#6;X4:6]>>[H:2][C;R1:3]([#6;X4:5])([#6;X4:6])[#8]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:19.601" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/fb1a3bec-f10e-4696-8769-e5412b238ff4" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:19.85" ,
|
|
"name" : "bt0443" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:34.529" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/3bcb809d-64bd-49de-a181-db81ccf8d65d" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:34.978" ,
|
|
"name" : "bt0443-4291" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:5]-[#6:1]([H])(-[#8:2]([H]))C#N>>[#6:5]-[#6:1]([H])=[O:2]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:49.913" ,
|
|
"description" : "no description" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/6d33cb27-9087-4d18-ad35-37b7e206049d" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:50.152" ,
|
|
"name" : "bt0082" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:38.643" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/f4936037-2b35-47bd-ad20-ee46a5efbc65" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:38.905" ,
|
|
"name" : "bt0051-esoil0072" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8]([H])-[#6](=[#8])-[#6;!r:1]([H])([H])-[#6;!r:2](-[#6;!r:4])~[#8:3]>>[#6;!r:1]([H])([H])([H])-[#6;!r:2](-[#6;!r:4])~[#8:3]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:38.984" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/9eda619f-dd1f-47f0-a4ec-c69b7c8cd2f6" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:39.299" ,
|
|
"name" : "bt0082-2982" ,
|
|
"reactantFilterSmarts" : "[$([H]C(!@=C)C(=O)C([#8-])=O),$([#8-]C(=O)C(=O)[C;H2][C;H1]!@=[N,O])]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:6]-[#6:5](=[O:7])-[#6](-[#8-:2])=O>>[#6:6]-[#6:5](-[#8-:2])=[O:7]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:11.648" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/87e5bd05-33e6-424b-b11d-75f04cef7ea3" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:11.876" ,
|
|
"name" : "bt0269" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:21.778" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/97dbbd5f-37dc-4fc2-96eb-13ab705970e3" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:22.313" ,
|
|
"name" : "bt0269-3646" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:10]-[#6:11]([H])([H])-[#6:12]([H])([H])-[#6:13]([H])([H])-[#6:2]([H])([H])-[#6:14]([H])([H])([H])>>[#6:10]-[#6:11]([H])([H])-[#6:12]([H])([H])-[#6:13]([H])([H])-[#6:2]([H])(-[#6:14]([H])([H])([H]))-[#6](-[#6]-[#6](-[#8-])=O)-[#6](-[#8-])=O"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:29.889" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/7d0b6e6e-7c71-46bd-845a-06d49f97e558" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:30.121" ,
|
|
"name" : "bt0014" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:47.708" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/e0359835-846d-4bdc-b7b4-50ea8148d1f4" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:48.024" ,
|
|
"name" : "bt0014-4215" ,
|
|
"productFilterSmarts" : "[$(OC1=[C;R1]C2=C([C;R1]=C1O)[C,N]=CC=C2),$(Oc1cccc(c1O)[N+]([O-])=O)]" ,
|
|
"reactantFilterSmarts" : "[$([O;H1]c(:c):c([O;H1]):[c,n]),$([#7;H2]-c(:c):c([O;H1]):c),$(O[C;H2][C;H2]c1ccccc1)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][c:1]1[c:8][#6,#7;a:7][c:6][c:5][c:4]1-[#8;!$([O;H1]c1cccc([O;H1])c1):9][H]>>[#8:9]([H])-[c:4]1[c:5][c:6][#6,#7;a:7][c:8][c:1]1-[#8]([H])"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:58.005" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/2a5d545d-bdcc-468e-a6f7-fbac46c11045" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:58.281" ,
|
|
"name" : "bt0066-3856" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:5]-[#6:1]([H])(-[#9,#17,#35,#53])!@-[#6:2]([H])([H])-[#8:3]([H])>>[#6:5]-[#6:1]([H])-1-[#6:2]([H])([H])-[#8:3]-1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:30.919" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/b3114ce6-65a4-4872-bb1c-2041e555c74c" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:31.177" ,
|
|
"name" : "bt0237" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:49.819" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/84d028fc-2185-4786-bdfa-a4f7048b4184" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:50.096" ,
|
|
"name" : "bt0237-2957" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6,#8:9][#6:7]([#6,#8,#16:10])-[#6:2]([H])(-[#8:3]([H]))-[#6:1](=[O:8])-[c:5](:[#6,#8,#16;a:6]):[c:4]>>[#6,#8,#16;a:6]:[c:5](:[c:4])-[#6:1]=[O:8].[#6,#8,#16:10][#6:7]([#6,#8:9])-[#6:2]=[O:3]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:55.566" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/a6543c03-21e4-4743-bad2-2b5da03891c6" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:55.815" ,
|
|
"name" : "bt0327-3585" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H:5][#7:4]([H:6])-[#6:3]=[S;v2:1]>>[H:6][#7:4]([H:5])\\[#6:3]=[S;v3+:1]/[#8-]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:03.852" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/786a5fe9-9346-4578-8c38-f4620d69e15c" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:04.107" ,
|
|
"name" : "bt0035" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:10.12" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/2fb3db1c-a034-493e-bee3-41b6951fcbc2" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:10.365" ,
|
|
"name" : "bt0035-1206" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#8]-[#7:1]([H])-[c:9]1[c:8][c:7][c:12][c:11][c:10]1>>[H][#7:1]([H])-[c:9]1[c:8][c:7][c:12][c:11][c:10]1"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
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"identifier" : "simple-rule" ,
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|
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"name" : "Eawag-Soil-0012-esoil0053" ,
|
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|
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"identifier" : "parallel-rule" ,
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|
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|
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"name" : "bt0405-3633" ,
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}
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|
|
"name" : "bt0346-2639" ,
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|
"identifier" : "simple-rule" ,
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|
|
"name" : "bt0162-4180" ,
|
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|
|
"identifier" : "parallel-rule" ,
|
|
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|
|
"name" : "Eawag-Soil-0044" ,
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{
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"identifier" : "simple-rule" ,
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}
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|
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{
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|
|
"identifier" : "simple-rule" ,
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|
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}
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|
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|
|
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|
|
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{
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|
|
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|
|
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|
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}
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|
"identifier" : "simple-rule" ,
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|
|
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|
|
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"identifier" : "simple-rule" ,
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|
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|
|
"name" : "bt0351-3908" ,
|
|
"reactantFilterSmarts" : "[$([O-][N+](=O)c1ccccc1),$([#6;H3]-c1c(Cl)[c;H1]c(Cl)c([O;H1])c1[O;H1]),$([O;H1]c1[c;R1][c;R1][c;R1]c(C([#8-])=O)c1[O;H1]),$([O-][n+]1onc2ccccc12),$(cC(C=C)C(=O)C([O-])=O)]" ,
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|
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|
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|
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|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0342-4298.1" ,
|
|
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|
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|
|
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|
|
"identifier" : "parallel-rule" ,
|
|
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|
|
"name" : "bt0124" ,
|
|
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|
|
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|
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|
|
{
|
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/a4f84f9a-c3cc-41fe-a6b1-d8c4eb1c002f" ,
|
|
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|
|
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|
|
"name" : "bt0124-3980" ,
|
|
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|
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|
|
}
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|
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|
"identifier" : "simple-rule" ,
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|
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|
|
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|
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|
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|
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|
|
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|
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|
|
"lastModified" : "2022-08-22 12:41:51.727" ,
|
|
"name" : "bt0324-3864" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8-:9]-[#6:7](=[O:8])-[c:5]1[c:2][c:4]([H])[c:3]([H])[s:6]1>>[#8-:9]-[#6:7](=[O:8])-[#6:5]-1=[#6:2]-[#6:4]([H])([H])-[#6:3](=O)-[#16:6]-1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:06.948" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/5cb8788d-b08b-4846-9107-d6c2e922a872" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:07.206" ,
|
|
"name" : "bt0055-3469.3" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:4]:[#6:3]-[#6@:2]([H])(-[#8:10]([H]))[C@:1]([#8:11]([H]))([#6:6]=[#6:5])[#6](-[#8-])=O>>[#8:11]([H])-[#6:1](-[#6:6]=[#6:5])=[#6:2](-[#8:10]([H]))-[#6:3]:[#6:4]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:39.594" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/b995a2e2-b9ae-4e80-9398-9eef9f3c1feb" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:39.87" ,
|
|
"name" : "bt0423-3876" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:4]([H])([H])([H])-[#6:2](=[O:5])-[#6:3]([H])([H])-[$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]):6]>>[#6:4]([H])([H])([H])-[#6:2](=[O:5])-[#8]-[#6:3]([H])([H])-[$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]):6]"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:43:58.953" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/509cc719-4a93-43a2-ba53-2d2f9947074b" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:59.23" ,
|
|
"name" : "bt0342" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:23.974" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/ac253209-4008-47c8-ad24-f1f93c213b52" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:24.215" ,
|
|
"name" : "bt0342-4298.1" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:11]@-[c:2]1[c;R1:4][c;R1:5][c:6](-[#8:8]([H]))[c:7](-[#8:1]([H]))[c:3]1@-[C:12]>>[#6:12]-[#6:3](=O)-[#6:2](\\[#6:11])=[#6:4]/[#6:5]=[#6:6](/[#8:8]([H]))-[#6:7](-[O-])=[O:1]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:24.28" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/796edcfc-3a47-47d4-8066-d3c584acfeda" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:24.598" ,
|
|
"name" : "bt0342-4298.2" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[C:11]@-[c:2]1[c;R1:4][c;R1:5][c:6](-[#8:8]([H]))[c:7](-[#8:1]([H]))[c:3]1@-[#6:12]>>[#6:12]-[#6:3](=O)-[#6:2](\\[#6:11])=[#6:4]/[#6:5]=[#6:6](/[#8:8]([H]))-[#6:7](-[O-])=[O:1]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:30.923" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/e9ed53b0-8a30-4f74-8ff1-c1d4291fa2ce" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:31.201" ,
|
|
"name" : "Eawag-Soil-0011-esoil0049" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1]12:[#6:2]:[#6:3]:[#6:4]:[#6:5]([H]):[#6:6]:1-[#7:7]-[#16:8](=[#8:11])(=[#8:12])-[#7:9]-[#6:10]-2>>[#6:1]12:[#6:2]:[#6:3]:[#6:4]:[#6:5](-[#17]):[#6:6]:1-[#7:7]-[#16:8](=[#8:11])(=[#8:12])-[#7:9]-[#6:10]-2"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:44.972" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/550c8b21-f452-4326-bd0c-8fc53a754cda" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:45.255" ,
|
|
"name" : "bt0337-4117" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#1,#6:11]~[#6;A:4](~[#1,#6:12])(~[!#7!#8:6])\\[#6:3]([H])=[#6:2](\\[#1,#6:10]([H])([H])([H]))-[#6:1](-[#8-:8])=[O:9]>>[#1,#6:11]~[#6;A:4](~[#1,#6:12])(~[!#7!#8:6])[#6:3](-[#8-])=O.[#8-:8]-[#6:1](=[O:9])-[#6:2]-[#1,#6:10]([H])([H])([H])"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:20.371" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/32a946e4-83ab-419f-a3d6-2ee85cc048db" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:20.63" ,
|
|
"name" : "bt0408-3666" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1][N+:2]([#6:3])([#6:4])[#8-]>>[#6:1]-[#7:2](-[#6:3])-[#6:4]"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:42:58.924" ,
|
|
"description" : "no description" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/cb973bd1-bfc9-4083-95a2-4adc4e5afd70" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:59.21" ,
|
|
"name" : "Eawag-Soil-0041" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:00.01" ,
|
|
"description" : "no description" ,
|
|
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/0a0e1454-2330-4b0f-8247-7ba2bb17bc5f" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:00.284" ,
|
|
"name" : "Eawag-Soil-0041-esoil0083" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:6]1:[#6:5]:[#6:4]:[#6:3]([H]):[#6:2]([H]):[#6:1]:1-[#16:7](=[#8:8])(=[#8:9])-[#7:10]([H])-[#6:11](=[#8:12])-[#7:13]>>[#6:6]1:[#6:5]:[#6:4]:[#6:3](-[#8]):[#6:2]([H]):[#6:1]:1-[#16:7](=[#8:8])(=[#8:9])-[#7:10]([H])-[#6:11](=[#8:12])-[#7:13]"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:46.227" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/b46b8c27-e67f-48e8-ad23-337947775cf2" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:46.497" ,
|
|
"name" : "bt0012-esoil0028" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1]1(-[#6:7]!@[#6;A:8]-[#6;A:9]):[#6:2]([H]):[#6:3]([H]):[#6:4]:[#6:5]:[#6:6]:1>>[#6:1]1(-[#6:7]!@[#6;A:8]-[#6;A:9]):[#6:2]([H]):[#6:3](-[#8]):[#6:4]:[#6:5]:[#6:6]:1"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:25.891" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/650c63ab-1cb6-4aab-8537-ef7266779985" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:26.203" ,
|
|
"name" : "bt0024-2218" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:2]-[#8:1]-[#6:6](-[#1,#6:3])=[O:7]>>[H][#8]-[#6:2].[#8-:1]-[#6:6](-[#1,#6:3])=[O:7]"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:42:42.272" ,
|
|
"description" : " " ,
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|
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/2646a218-264d-4b21-8b5f-6a8669bcd7ce" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:42.539" ,
|
|
"name" : "bt0397-3474" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8-:12]-[#7+:10](=[O:11])-[#7:9]-1-[#6:8]([H])([H])-[#7:7](-[#6:1]([H])([H])-[#7:2](-[#6:6]([H])([H])-1)-[#7+](-[#8-])=O)-[#7+:13](-[#8-:15])=[O:14]>>[#8-:12]-[#7+:10](=[O:11])-[#7:9]-1-[#6:6]([H])([H])-[#7:2]=[#6:1]([H])-[#7:7](-[#6:8]([H])([H])-1)-[#7+:13](-[#8-:15])=[O:14]"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:42:54.129" ,
|
|
"description" : "no description" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/3a5afd6e-69a1-413f-853c-e56fa3d42ec9" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:54.371" ,
|
|
"name" : "bt0012" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:45.923" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/c0c51932-695d-406a-b06e-d3860a3a3dfe" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:46.179" ,
|
|
"name" : "bt0012-esoil0027" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#6:6]1:[#6:5]([H]):[#6:4]([H]):[#6:3]([H]):[#6:2]([H]):[#6:1]:1-[#7:7]-[#6:8]1:[#7:9]:[#6:10]:[#6:11]:[#6:12]:[#7:13]:1>>[H][#6:6]1:[#6:5]([H]):[#6:4]([H]):[#6:3](-[#8]):[#6:2]([H]):[#6:1]:1-[#7:7]-[#6:8]1:[#7:9]:[#6:10]:[#6:11]:[#6:12]:[#7:13]:1"
|
|
} ,
|
|
{
|
|
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|
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|
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/b46b8c27-e67f-48e8-ad23-337947775cf2" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:46.497" ,
|
|
"name" : "bt0012-esoil0028" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1]1(-[#6:7]!@[#6;A:8]-[#6;A:9]):[#6:2]([H]):[#6:3]([H]):[#6:4]:[#6:5]:[#6:6]:1>>[#6:1]1(-[#6:7]!@[#6;A:8]-[#6;A:9]):[#6:2]([H]):[#6:3](-[#8]):[#6:4]:[#6:5]:[#6:6]:1"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:46.568" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/da4c5e72-eefd-44a3-a839-268c9c0d71f7" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:47.185" ,
|
|
"name" : "bt0012-4164" ,
|
|
"productFilterSmarts" : "[$(C!@-c1cccc(O)c1!@-C),$(Cc1ccnc(=O)c1),$(O=C([O-])C1=CC(O)(O)=NC=C1)]" ,
|
|
"reactantFilterSmarts" : "[$(Cc1cc(*):nc(*):c1),$([O-][N+](=O)c1cccc(c1)[N+]([O-])=O),$([O-]C(=O)c1ccccc1[N+]([O-])=O),$(Oc1ccccc1O),$([#6]!@-c1[c;H1][c;H1][c;H1][c;H1]c1!@-[#6]),$([#6]!@-c1[c;H1][c;H1]c(!@-[#6])[c;H1][c;H1]1),$(O[C;H2][C;H2]c1ccccc1),$([#1A]C([#1A])[C;H2][C;H2]c1ccccc1),$(C-,=C-,=C(-,=[*,#1])c1ccccc1)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][c:1]1[c:8]([H])[c:4](!@-[#6:9])[c:5]([H])[c:6]([H])[c:7]1[H]>>[#6:9]!@-[c:4]1[c:5]([H])[c:6]([H])[c:7]([H])[c:1](-[#8]([H]))[c:8]1[H]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:47.226" ,
|
|
"description" : " " ,
|
|
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"identifier" : "simple-rule" ,
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|
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|
|
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|
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|
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|
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|
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|
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} ,
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{
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"identifier" : "simple-rule" ,
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|
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} ,
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{
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}
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|
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|
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|
|
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|
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|
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|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0005-4282" ,
|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
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|
|
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|
|
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|
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|
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|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
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"name" : "Eawag-Soil-0047" ,
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{
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"identifier" : "simple-rule" ,
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"identifier" : "parallel-rule" ,
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"name" : "bt0027" ,
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"identifier" : "simple-rule" ,
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"lastModified" : "2022-08-22 12:41:21.692" ,
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"name" : "bt0027-3456" ,
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"reviewStatus" : "unreviewed" ,
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"smirks" : "[#6:5]-[#6:1]([#7;AH2])=[O:4]>>[#6:5]-[#6:1](-[#8-])=[O:4]"
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}
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"identifier" : "simple-rule" ,
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"lastModified" : "2022-08-22 12:40:41.282" ,
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"name" : "Eawag-Soil-0007-esoil0039" ,
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"smirks" : "[#6:1](=[#8:2])-[#7:3]-[#16]-[#6](-[#17])(-[#17])(-[#17])>>[#6:1](=[#8:2])-[#7:3]"
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"identifier" : "simple-rule" ,
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"lastModified" : "2022-08-22 12:41:23.544" ,
|
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"name" : "bt0144-4271" ,
|
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"reviewStatus" : "unreviewed" ,
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"scenarios" : [ ] ,
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"smirks" : "[#7:1][S:2]([#6,#7,#8:3])(=[O:4])=[O:5]>>[#7:1].[#8-][S:2]([#6,#7,#8:3])(=[O:5])=[O:4]"
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}, {
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"identifier" : "simple-rule" ,
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"lastModified" : "2022-08-22 12:42:01.117" ,
|
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"name" : "bt0425-3892" ,
|
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"reviewStatus" : "unreviewed" ,
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"smirks" : "O=[#6]-1-[#7]([H])S(=O)(=O)[c:2]2[c:14]([H])[c:13]([H])[c:12]([H])[c:11]([H])[c:1]-12>>[#8]([H])-[c:1]1[c:11]([H])[c:12]([H])[c:13]([H])[c:14]([H])[c:2]1-[#8]([H])"
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}, {
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|
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"identifier" : "parallel-rule" ,
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"lastModified" : "2022-08-22 12:43:15.573" ,
|
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"name" : "bt0275" ,
|
|
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{
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/45779a84-595b-4269-9383-51d59806e2e9" ,
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"identifier" : "simple-rule" ,
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"lastModified" : "2022-08-22 12:41:27.214" ,
|
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"name" : "bt0275-899" ,
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"reviewStatus" : "unreviewed" ,
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"smirks" : "[H][C:6]([c:12]1[c:11][c:10][c:9](-[#9,#17,#35,#53:19])[c:8][c:7]1)([c:13]1[c:14][c:18][c:17](-[#9,#17,#35,#53:20])[c:16][c:15]1)[C:5]([#1,#17,#35,#53])([#1,#17,#35,#53:3])[#1,#17,#35,#53:4]>>[#1,#17,#35,#53:3]\\[#6:5](-[#1,#17,#35,#53:4])=[#6:6](\\[c:12]1[c:11][c:10][c:9](-[#9,#17,#35,#53:19])[c:8][c:7]1)-[c:13]1[c:14][c:18][c:17](-[#9,#17,#35,#53:20])[c:16][c:15]1"
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}
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]
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|
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"identifier" : "parallel-rule" ,
|
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"lastModified" : "2022-08-22 12:43:58.501" ,
|
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"name" : "bt0230" ,
|
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{
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/948c2ae1-7dec-47af-b902-7d22085373a9" ,
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"identifier" : "simple-rule" ,
|
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"lastModified" : "2022-08-22 12:42:23.575" ,
|
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"name" : "bt0230-3525" ,
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"smirks" : "[#8]([H])-[c:1]1[c:4]([H])[c:3][c:7]([c:6][c:5]([H])1)-[#6:8](-[#8-:9])=[O:10]>>[#8-:9]-[#6:8](=[O:10])-[c:7]1[c:3][c:4]([H])[c:1]([H])[c:5]([H])[c:6]1"
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}
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}, {
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"identifier" : "simple-rule" ,
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|
|
"name" : "bt0055-4169" ,
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|
|
"name" : "bt0330-3931" ,
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|
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"identifier" : "simple-rule" ,
|
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|
|
"name" : "bt0291-1129" ,
|
|
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|
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:48.197" ,
|
|
"name" : "bt0444" ,
|
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/2d92c8a9-ddde-47b7-b64e-325e3e1e7c22" ,
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|
"identifier" : "simple-rule" ,
|
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"lastModified" : "2022-08-22 12:42:09.222" ,
|
|
"name" : "bt0444-4310" ,
|
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|
|
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|
|
"smirks" : "[H][#6:3](-[#6:2](-[#7:1]([H])-[#6:7](-[#6:9]-[#6:14](-[#8:17])=[O:18])-[#6:8](-[#8:10])=[O:11])-[#6:5](-[#8:12])=[O:13])-[#6:6](-[#8:15])=[O:16]>>[#7:1]([H])([H])-[#6:7](-[#6:9]-[#6:14](-[#8:17])=[O:18])-[#6:8](-[#8:10])=[O:11].[#8:12]-[#6:5](=[O:13])\\[#6:2]=[#6:3]\\[#6:6](-[#8:15])=[O:16]"
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|
"identifier" : "parallel-rule" ,
|
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|
|
"name" : "Eawag-Soil-0033" ,
|
|
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{
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"identifier" : "simple-rule" ,
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|
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"name" : "Eawag-Soil-0033-esoil0015" ,
|
|
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|
|
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"smirks" : "[#6;A;!R:1]([H])([H])(-[#6;R:6])-[#7:2]-[#6:3](=[#8:4])-[#6:5]>>[#6;A;!R:1]([H])(-[#6;R:6])(-[#8])-[#7:2]-[#6:3](=[#8:4])-[#6:5]"
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}
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"identifier" : "simple-rule" ,
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|
|
"name" : "bt0351-2780" ,
|
|
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|
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|
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|
"identifier" : "parallel-rule" ,
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|
|
"name" : "Eawag-Soil-0016" ,
|
|
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{
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"identifier" : "simple-rule" ,
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|
|
"name" : "Eawag-Soil-0016-esoil0057" ,
|
|
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|
|
"smirks" : "[#6]([H])([H])([H])-[#7:1]1:[#6:2]:[#6:3]:[#6:4]:[#7:5]:1>>[#7:1]([H])1:[#6:2]:[#6:3]:[#6:4]:[#7:5]:1"
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|
|
"identifier" : "parallel-rule" ,
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|
|
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|
|
"identifier" : "simple-rule" ,
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|
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|
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"smirks" : "[#8]([H])-[#6](-[#6:1]1:[#7:2]:[#6:3]2:[#6:10]:[#6:11]:[#6:12]:[#6:13]:[#6:4]:2:[#6:5]:[#6:6](-[#6:7](-[#8:8]([H]))=[#8:9]):1)=[#8]>>([#6:1]1:[#7:2]:[#6:3]2:[#6:10]:[#6:11]:[#6:12]:[#6:13]:[#6:4]:2:[#6:5]:[#6:6](-[#6:7](-[#8:8]([H]))=[#8:9]):1)"
|
|
} ,
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{
|
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/3faf1bbf-c909-4225-8424-f27617700c48" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:28.616" ,
|
|
"name" : "bt0349-3022" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:5]([H])-[c:6]1[c:7][c:8](-[#6:9](-[#8-:10])=[O:11])[c:1]([c:12][c:13]1-[#1,#8:14]([H]))-[#6](-[#8-])=O>>[#8:5]([H])-[c:6]1[c:7][c:8]([c:1][c:12][c:13]1-[#1,#8:14]([H]))-[#6:9](-[#8-:10])=[O:11]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:28.655" ,
|
|
"description" : " " ,
|
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/73a9b12d-b32a-4db7-8139-47d1ba4e6f06" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:28.873" ,
|
|
"name" : "bt0349-3023" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:14]([H])-[c:8]1[c:7][c:6][c:5](-[#6:10](-[#8-:12])=[O:11])[c:1](-[#6](-[#8-])=O)[c:9]1-[#8:13]([H])>>[#8:14]([H])-[c:8]1[c:7][c:6][c:5]([c:1][c:9]1-[#8:13]([H]))-[#6:10](-[#8-:12])=[O:11]"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
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|
|
"description" : " " ,
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|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/c4211613-2214-4eba-98c0-8cd8d3501d99" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:29.143" ,
|
|
"name" : "bt0349-2798" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8]-[#6](=O)-[c:1]1[c:17][c:16][c:15][c:7]2[c:6][c:5][c:10]3[c:11][c:14][c:13][c:12](-[#6:18](-[#8:19])=[O:20])[c:9]3[c:8]12>>[#8:19]-[#6:18](=[O:20])-[c:12]1[c:13][c:14][c:11][c:10]2[c:5][c:6][c:7]3[c:15][c:16][c:17][c:1][c:8]3[c:9]12"
|
|
} ,
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:29.181" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/aade6a19-ccc1-4368-a8de-1009cbc5bff6" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:29.412" ,
|
|
"name" : "bt0349-4276" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:15]-[#6:14](=[O:16])-[c:6]1[c:7][c:8][c:9][c:10]2[c:11][c:12][c:13][c:1](-[#6](-[#8])=O)[c:5]12>>[#8:15]-[#6:14](=[O:16])-[c:6]1[c:7][c:8][c:9][c:10]2[c:11][c:12][c:13][c:1][c:5]12"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:16.707" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/f0479b12-1a16-420e-aa79-87307afecd4c" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:16.973" ,
|
|
"name" : "bt0158-3361" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[!#8:7]~[#6:3](-[#6:6])-[#8:2][#6;A:1]=[#6;A:5]>>[#6;A:5][#6;A:1]=[O:2].[!#8:7]~[#6:3](-[#6:6])-[#8]([H])"
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:44:09.502" ,
|
|
"description" : " " ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/ebe5cf34-0d02-4e5b-bd8f-5a0bbb231b0f" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:44:09.768" ,
|
|
"name" : "bt0423" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:42:39.594" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/b995a2e2-b9ae-4e80-9398-9eef9f3c1feb" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:39.87" ,
|
|
"name" : "bt0423-3876" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:4]([H])([H])([H])-[#6:2](=[O:5])-[#6:3]([H])([H])-[$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]):6]>>[#6:4]([H])([H])([H])-[#6:2](=[O:5])-[#8]-[#6:3]([H])([H])-[$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]),$([#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H2]-[#6;H3]):6]"
|
|
} ,
|
|
{
|
|
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|
|
"creationDate" : "2022-08-22 12:42:39.944" ,
|
|
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|
|
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/c92acc89-e79f-4c86-8763-9932f5df3302" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:40.22" ,
|
|
"name" : "bt0423-3824" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:4]([H])([H])([H])-[#6:1](=[O:5])-[c:2]1[c:6]([H])[c:7]([H])[c:8](-[$([O]([H])),$([N]([H])([H])),$([#6;H3]),$(F),$(Cl),$(S([O-])(=O)=O),$([N+](-[O-])=O),$([H]),$(O-[#6;H3]):9])[c:10]([H])[c:11]([H])1>>[#6:4]([H])([H])([H])-[#6:1](=[O:5])-[#8]-[c:2]1[c:6]([H])[c:7]([H])[c:8](-[$([O]([H])),$([N]([H])([H])),$([#6;H3]),$(F),$(Cl),$(S([O-])(=O)=O),$([N+](-[O-])=O),$([H]),$(O-[#6;H3]):9])[c:10]([H])[c:11]([H])1"
|
|
}
|
|
]
|
|
}, {
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:40:53.129" ,
|
|
"description" : "no description" ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/e66c2473-5733-425d-8b2c-f9f95325a22a" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:53.386" ,
|
|
"name" : "bt0013-esoil0081" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
|
"smirks" : "[H][#6:6]1:[#6:5]([H]):[#6:4]([H]):[#6:3]:[#6:2]([H]):[#6:1]:1-[#7:7]1-[#6:8](=[#8:9])-[#6:10]-[#8:11]-[#6:12](=[#8:13])-1>>[H][#6:6]1:[#6:5]([H]):[#6:4](-[#8]):[#6:3]([H]):[#6:2]([H]):[#6:1]:1-[#7:7]1-[#6:8](=[#8:9])-[#6:10]-[#8:11]-[#6:12](=[#8:13])-1"
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:42:50.883" ,
|
|
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/9003a628-2feb-44d4-8334-c3bc7b49522c" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:51.121" ,
|
|
"name" : "Eawag-Soil-0004" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
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|
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"creationDate" : "2022-08-22 12:40:40.334" ,
|
|
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|
|
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/0a2cdd41-d5ba-43c9-972d-213340e975d4" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:40.63" ,
|
|
"name" : "Eawag-Soil-0004-esoil0007" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#6:1]([H])(=[#8:2])-[#6:3](-[#17:4])>>[#6:1]([H])(-[#8:2]([H]))([H])-[#6:3](-[#17:4])"
|
|
}
|
|
]
|
|
}, {
|
|
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|
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|
|
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|
|
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/af84e135-5f84-465f-998f-486970e2b76b" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:51.736" ,
|
|
"name" : "bt0051-3151" ,
|
|
"reactantFilterSmarts" : "[$([#8-]C(=O)C1=[CH1][CH1]=C([#1,#7,#8,F,Cl,Br,I])[CH1]=[CH1]1),$(OC1=C(C=C([#1,#8])C=[CH1]1)C([#8-])=O),$(C1=CC2=C(C=C1)C=CC=C2),$([#8-]C(=O)C1=CC=CC=C1[#6,#7,F,Cl,Br,I])]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
|
"smirks" : "[O-]-[C](=O)-[c;!$(c1(C(=O)[O-])ccccn1)!$(c1(C(=O)[O-])cccnc1):1](:[#6,#7,#8,#16;a:5]):[c:6]>>[#6,#7,#8,#16;a:5]:[c:1]:[c:6]"
|
|
}, {
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|
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|
|
"identifier" : "parallel-rule" ,
|
|
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|
|
"name" : "Eawag-Soil-0043" ,
|
|
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|
|
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|
|
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|
|
{
|
|
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|
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|
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/aad113b8-73e0-466e-b472-548ec4f9d164" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:43.222" ,
|
|
"name" : "Eawag-Soil-0043-esoil0024" ,
|
|
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|
|
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|
|
"smirks" : "[#6:1]12:[#6:2]:[#6:3]([H]):[#6:4]:[#6:5]:[#6:6]:1-[#7:7]-[#16:8](=[#8:11])(=[#8:12])-[#7:9]-[#6:10](=[#8:13])-2>>[#6:1]12:[#6:2]:[#6:3](-[#8]):[#6:4]:[#6:5]:[#6:6]:1-[#7:7]-[#16:8](=[#8:11])(=[#8:12])-[#7:9]-[#6:10](=[#8:13])-2"
|
|
} ,
|
|
{
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|
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|
|
"identifier" : "simple-rule" ,
|
|
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|
|
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|
|
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|
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|
|
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|
|
}
|
|
]
|
|
}, {
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|
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"creationDate" : "2022-08-22 12:43:07.848" ,
|
|
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|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/6510afac-21f9-4548-a8fe-4a5987b9c512" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:08.068" ,
|
|
"name" : "bt0389" ,
|
|
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|
|
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|
|
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|
|
{
|
|
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|
|
"creationDate" : "2022-08-22 12:41:14.898" ,
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|
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|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/25029025-1ab9-40de-aeb4-728ceba95d95" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:15.178" ,
|
|
"name" : "bt0389-3302" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#7:3]-[#6](=O)-[#8:2]-[c:1]1[c:6][c:7][c:8][c:9][c:10]1>>[#8:2]-[c:1]1[c:10][c:9][c:8][c:7][c:6]1.[#7:3]"
|
|
}
|
|
]
|
|
}, {
|
|
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|
|
"creationDate" : "2022-08-22 12:42:25.688" ,
|
|
"description" : " " ,
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|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/ec30a1f3-5dc0-4987-b9e2-912f95fdd7dd" ,
|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0195-3744" ,
|
|
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|
|
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|
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|
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"identifier" : "parallel-rule" ,
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"identifier" : "simple-rule" ,
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"identifier" : "parallel-rule" ,
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"identifier" : "simple-rule" ,
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|
|
"name" : "bt0166-3560" ,
|
|
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|
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|
|
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|
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|
|
"name" : "bt0255-2690.1" ,
|
|
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|
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|
|
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|
|
"name" : "bt0065-4171" ,
|
|
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|
|
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|
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|
|
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|
|
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|
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|
|
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|
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|
|
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|
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} ,
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|
"lastModified" : "2022-08-22 12:42:12.724" ,
|
|
"name" : "bt0282-3656" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][n:1]1[c:6](-[#6:9]=[#6:11]-[#6:12]=[O:13])[c:5][c:4][c:3][c:2]1=[O:8]>>[#8]-[#6:6]1=[#6:5][#6:4]=[#6:3][#6:2](-[#8:8])=[#7:1]1.[#6:9]=[#6:11]-[#6:12]=[O:13]"
|
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}, {
|
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"description" : " " ,
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/7022ea32-c50e-4edc-bd22-16c1eb218eb7" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:22.939" ,
|
|
"name" : "bt0375-3152" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][c:1]1[c:5][c:6][c:7][o:4]1>>[#8]([H])-[c:1]1[c:5][c:6][c:7][o:4]1"
|
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}, {
|
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|
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"creationDate" : "2022-08-22 12:43:20.243" ,
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"description" : " " ,
|
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:20.509" ,
|
|
"name" : "bt0364" ,
|
|
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|
|
"scenarios" : [ ] ,
|
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|
|
{
|
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"engine" : "ambit" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/041f0a26-56ba-482c-a399-ef5b64744aa5" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:36.896" ,
|
|
"name" : "bt0364-2870" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[c:4]([H])1[c:3]([H])[c:2]([H])[n:1][c:6]([H])[c:5]([H])1>>[#8-]-[#6:6](=O)-[#6:5]-[#6:4]-[#6:3]-[#6:2]=[#7:1]"
|
|
}
|
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]
|
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}, {
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:31.711" ,
|
|
"name" : "bt0104-2854" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[#8:1][P:4]([#8:6])(=[O:5])[#8:2]-[c:7]:[c:8]>>[#8:2]-[c:7]:[c:8].[#8:1][P:4]([#8:6])([#8])=[O:5]"
|
|
}, {
|
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/c4e35ff9-acd5-4ddb-bf5b-adca85f5a4f8" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:19.671" ,
|
|
"name" : "bt0352-4297.2" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
|
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|
|
}, {
|
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"creationDate" : "2022-08-22 12:41:37.942" ,
|
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"description" : " " ,
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"engine" : "ambit" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/857ab6c5-b254-4c04-977d-85affe14ad54" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:38.241" ,
|
|
"name" : "bt0062-925" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][#8]-[#7:3]=[#6:4]([H])-[$([#1,*]):6]>>[$([#1,*]):6][C:4]#[N:3]"
|
|
}, {
|
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|
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:53.724" ,
|
|
"name" : "Eawag-Soil-0008" ,
|
|
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|
|
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|
|
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|
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{
|
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|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "Eawag-Soil-0008-esoil0040" ,
|
|
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} ,
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{
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"identifier" : "simple-rule" ,
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|
|
"name" : "Eawag-Soil-0008-esoil0064" ,
|
|
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|
|
}
|
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]
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:37.877" ,
|
|
"name" : "bt0023-3819" ,
|
|
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"smirks" : "[H][C:4]([#6:7])([#6:8])@-[#8:1]@-[#6:3](-[#6:6])-[#6:9]>>[#6:6]-[#6:3](-[#6:9])-[#8:1].[#6:7]-[#6:4](-[#6:8])=O"
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}, {
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/9a51f422-579a-419d-84e0-8fce8522263e" ,
|
|
"identifier" : "simple-rule" ,
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|
"lastModified" : "2022-08-22 12:42:23.243" ,
|
|
"name" : "bt0190-1386" ,
|
|
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|
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|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:40:57.247" ,
|
|
"name" : "bt0242-3805" ,
|
|
"reactantFilterSmarts" : "[$([O-]C(=O)C1Cc2ccccc2C1=O),$([O-]C(=O)C1C(=O)Cc2ccccc12)]" ,
|
|
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|
|
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|
|
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|
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|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0352-2746" ,
|
|
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|
|
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|
|
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|
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}, {
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|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/aad113b8-73e0-466e-b472-548ec4f9d164" ,
|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "Eawag-Soil-0043-esoil0024" ,
|
|
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|
|
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|
|
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|
|
}, {
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|
|
"identifier" : "parallel-rule" ,
|
|
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|
|
"name" : "bt0162" ,
|
|
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|
|
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|
|
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|
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{
|
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|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0162-4180" ,
|
|
"reactantFilterSmarts" : "[$(*[S]=O),$(c1ccc2scnc2c1)]" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
|
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|
|
}
|
|
]
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|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0013-esoil0084" ,
|
|
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|
|
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|
|
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|
|
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|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "bt0345-2623" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
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|
|
"smirks" : "[#8-]-[#6](=O)-[#6](=O)\\[#6]=[#6:1]\\[c:13]1[c:12][c:11][c:10][c:9][c:14]1-[#6:15](-[#8-:16])=[O:17]>>[#8-:16]-[#6:15](=[O:17])-[c:14]1[c:9][c:10][c:11][c:12][c:13]1-[#6:1]=O"
|
|
}, {
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/1fd6b1d8-c491-4117-8518-7ea792beac4a" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:38.154" ,
|
|
"name" : "bt0202-3925" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H][C:1]([H:14])([H:15])[#6:12](=[O:13])-[c:11]1[c:6][c:7][c:8][c:9][c:10]1>>[H:15][C:1]([H:14])([#6](-[#8-])=O)[#6:12](=[O:13])-[c:11]1[c:6][c:7][c:8][c:9][c:10]1"
|
|
}, {
|
|
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|
|
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|
|
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|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:42:45.309" ,
|
|
"name" : "Eawag-Soil-0046" ,
|
|
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|
|
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|
|
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|
|
{
|
|
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|
|
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|
|
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|
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|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/ac83902e-c1de-47ca-87cf-60bd74a7e844" ,
|
|
"identifier" : "simple-rule" ,
|
|
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|
|
"name" : "Eawag-Soil-0046-esoil0051" ,
|
|
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|
|
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|
|
"smirks" : "[#6:1]12:[#7:2]:[#6:3]:[#6:4]([H]):[#6:5]:[#7:6]:1:[#7:7]:[#6:8]:[#7:9]:2>>[#6:1]12:[#7:2]:[#6:3]:[#6:4](-[#17]):[#6:5]:[#7:6]:1:[#7:7]:[#6:8]:[#7:9]:2"
|
|
}
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"aliases" : [ ] ,
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"creationDate" : "2022-08-22 12:42:40.939" ,
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"description" : " " ,
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"engine" : "ambit" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/2f802807-359a-4e27-9cc0-779217f94da5" ,
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"identifier" : "simple-rule" ,
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"lastModified" : "2022-08-22 12:42:41.211" ,
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"name" : "bt0362-2882" ,
|
|
"reviewStatus" : "unreviewed" ,
|
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"scenarios" : [ ] ,
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"smirks" : "[#8-]-[#6](=O)-[c:5]1[n:13][c:9](-[#1,#8])[c:12]([H])[c:11]([H])[c:1]1-[#1,#8]>>[#8]([H])-[c:1]1[c:11]([H])[c:12]([H])[c:9](-[#8]([H]))[n:13][c:5]([H])1"
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}
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]
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}, {
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"aliases" : [ ] ,
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"creationDate" : "2022-08-22 12:40:47.555" ,
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"description" : "no description" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/696ddd0e-5df1-4069-ad9b-b27548a1b447" ,
|
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"identifier" : "simple-rule" ,
|
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"lastModified" : "2022-08-22 12:40:47.828" ,
|
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"name" : "Eawag-Soil-0016-esoil0057" ,
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"reviewStatus" : "unreviewed" ,
|
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"scenarios" : [ ] ,
|
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"smirks" : "[#6]([H])([H])([H])-[#7:1]1:[#6:2]:[#6:3]:[#6:4]:[#7:5]:1>>[#7:1]([H])1:[#6:2]:[#6:3]:[#6:4]:[#7:5]:1"
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}, {
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"aliases" : [ ] ,
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"creationDate" : "2022-08-22 12:43:33.796" ,
|
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"description" : " " ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/parallel-rule/4782a13a-03cd-48b3-b24c-d28566b939d2" ,
|
|
"identifier" : "parallel-rule" ,
|
|
"lastModified" : "2022-08-22 12:43:34.042" ,
|
|
"name" : "bt0173" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"simpleRules" : [
|
|
{
|
|
"aliases" : [ ] ,
|
|
"creationDate" : "2022-08-22 12:41:53.104" ,
|
|
"description" : " " ,
|
|
"engine" : "ambit" ,
|
|
"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/simple-rule/0a401f6b-8178-488b-82f0-25d3dde6683d" ,
|
|
"identifier" : "simple-rule" ,
|
|
"lastModified" : "2022-08-22 12:41:53.902" ,
|
|
"name" : "bt0173-1376" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smirks" : "[H:21][#8:20]-[c:16]1[c:5][c:8][c:14](\\[#6:2]=[#6:1](/[#6:15])-[c:10]2[c:11][c:12][c:17](-[#8:18][H:19])[c:13][c:9]2)[c:7][c:6]1>>[H:21][#8:20]-[c:16]1[c:6][c:7][c:14](-[#6:2]=O)[c:8][c:5]1.[H:19][#8:18]-[c:17]1[c:13][c:9][c:10]([c:11][c:12]1)-[#6:1](-[#6:15])=O"
|
|
}
|
|
]
|
|
}],
|
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"compounds" : [{
|
|
"aliases" : [ ] ,
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|
"creationDate" : "2022-08-22 12:40:26.462" ,
|
|
"defaultStructure" : {
|
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"aliases" : [ ] ,
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"creationDate" : "2022-08-22 12:40:26.489" ,
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"description" : "no description" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/compound/0cfa6091-4172-4ccf-8243-bb4bb378c492/structure/49a13983-fcb0-4d82-9e2a-6918a33ac6be" ,
|
|
"identifier" : "structure" ,
|
|
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|
|
"name" : "CO2" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smiles" : "C(=O)=O"
|
|
} ,
|
|
"description" : "no description" ,
|
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/compound/0cfa6091-4172-4ccf-8243-bb4bb378c492" ,
|
|
"identifier" : "compound" ,
|
|
"lastModified" : "2022-08-22 12:40:26.727" ,
|
|
"name" : "CO2" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"structures" : [
|
|
{
|
|
"aliases" : [ ] ,
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"creationDate" : "2022-08-22 12:40:26.489" ,
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"description" : "no description" ,
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"id" : "https://envipath.org/package/55fa3a97-db19-442f-8108-954f7be95e1c/compound/0cfa6091-4172-4ccf-8243-bb4bb378c492/structure/49a13983-fcb0-4d82-9e2a-6918a33ac6be" ,
|
|
"identifier" : "structure" ,
|
|
"lastModified" : "2022-08-22 12:40:26.489" ,
|
|
"name" : "CO2" ,
|
|
"reviewStatus" : "unreviewed" ,
|
|
"scenarios" : [ ] ,
|
|
"smiles" : "C(=O)=O"
|
|
}
|
|
]
|
|
}],
|
|
"reactions" : [],
|
|
"pathways" : []
|
|
} |