Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(N2CCN(CC(C)C)C2=O)sc1C(N)=O
InChiKey
IHRQCNPXTUDNMD-UHFFFAOYSA-N
Route Signature
201a509e93edf45f4c2b1a489ba8bffcda101f3a5d77c652f66cc68b208eb643
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc083r02495idd9jldlxpe",
"signature": "201a509e93edf45f4c2b1a489ba8bffcda101f3a5d77c652f66cc68b208eb643",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc083r02485iddb0r2j9ky",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01295",
"moleculeId": "c19ahzrevw87btqf73sl9dre",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "c19ahzrevw87btqf73sl9dre",
"inchikey": "IHRQCNPXTUDNMD-UHFFFAOYSA-N",
"smiles": "Cc1nc(N2CCN(CC(C)C)C2=O)sc1C(N)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc083s024a5idd4qhqvrof",
"routeId": "cmisc083r02495idd9jldlxpe",
"moleculeId": "c19ahzrevw87btqf73sl9dre",
"parentId": null,
"reactionStepId": "tdf36q4g2jkp3f9i262jy403",
"isLeaf": false,
"molecule": {
"id": "c19ahzrevw87btqf73sl9dre",
"inchikey": "IHRQCNPXTUDNMD-UHFFFAOYSA-N",
"smiles": "Cc1nc(N2CCN(CC(C)C)C2=O)sc1C(N)=O"
},
"reactionStep": {
"id": "tdf36q4g2jkp3f9i262jy403",
"reactionHash": "8629d31ab052d634b8fb3e468d7d556d1baeee30cc36a001b3c1280e87db4145",
"template": null,
"metadata": "{\"ID\":\"US08318949B2;0666;1255394\",\"rsmi\":\"Cc1nc(-n2c[n:5]n(Cc3ccc(F)cc3)c2=O)sc1C(=O)O.O[C:4]([c:3]1[c:2]([CH3:1])[n:19][c:8]([N:9]2[CH2:10][CH2:11][N:12]([CH2:13][CH:14]([CH3:15])[CH3:16])[C:17]2=[O:18])[s:7]1)=[O:6]>>[CH3:1][c:2]1[c:3]([C:4]([NH2:5])=[O:6])[s:7][c:8]([N:9]2[CH2:10][CH2:11][N:12]([CH2:13][CH:14]([CH3:15])[CH3:16])[C:17]2=[O:18])[n:19]1\"}"
},
"children": [
{
"id": "cmisc083s024b5iddczvvxf2q",
"routeId": "cmisc083r02495idd9jldlxpe",
"moleculeId": "g1t6zwjog1ik02v6qsqj9rdn",
"parentId": "cmisc083s024a5idd4qhqvrof",
"reactionStepId": "t9nnfosfl3bvqyebpo2ctf3k",
"isLeaf": false,
"molecule": {
"id": "g1t6zwjog1ik02v6qsqj9rdn",
"inchikey": "SKMPJGFSQCNRGQ-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)O"
},
"reactionStep": {
"id": "t9nnfosfl3bvqyebpo2ctf3k",
"reactionHash": "b5d5742b238179600d270456f941fc66b99ae1bcf951ca0de53f4b1cb7f92097",
"template": null,
"metadata": "{\"ID\":\"US08318949B2;0615;1255368\",\"rsmi\":\"CC[O:6][C:4]([c:3]1[c:2]([CH3:1])[n:23][c:8](-[n:9]2[cH:10][n:11][n:12]([CH2:13][c:14]3[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]3)[c:21]2=[O:22])[s:7]1)=[O:5]>CCOC(=O)c1sc(N2CCN(CC3CC3(F)F)C2=O)nc1C>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[s:7][c:8](-[n:9]2[cH:10][n:11][n:12]([CH2:13][c:14]3[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]3)[c:21]2=[O:22])[n:23]1\"}"
},
"children": [
{
"id": "cmisc083s024d5iddk03ue6kd",
"routeId": "cmisc083r02495idd9jldlxpe",
"moleculeId": "wgb81e7h1lrfpxecai0xzn5a",
"parentId": "cmisc083s024b5iddczvvxf2q",
"reactionStepId": "cnn92s5erjcc4wmafrsx86dp",
"isLeaf": false,
"molecule": {
"id": "wgb81e7h1lrfpxecai0xzn5a",
"inchikey": "ZEOQOQQZCBHKJG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(-n2cnn(Cc3ccc(F)cc3)c2=O)nc1C"
},
"reactionStep": {
"id": "cnn92s5erjcc4wmafrsx86dp",
"reactionHash": "f4b0364e6f658575825f1ad69a8e5b517c4cdf18688d1b979eb733d5116aefd6",
"template": null,
"metadata": "{\"ID\":\"US08318949B2;0597;1255359\",\"rsmi\":\"Br[CH2:15][c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10](-[n:11]2[cH:12][n:13][nH:14][c:23]2=[O:24])[s:25]1>FC1(F)CC1CBr>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10](-[n:11]2[cH:12][n:13][n:14]([CH2:15][c:16]3[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]3)[c:23]2=[O:24])[s:25]1\"}"
},
"children": [
{
"id": "cmisc083s024f5idd515esfw9",
"routeId": "cmisc083r02495idd9jldlxpe",
"moleculeId": "lt46m6h2yonslx6isgu52j5m",
"parentId": "cmisc083s024d5iddk03ue6kd",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lt46m6h2yonslx6isgu52j5m",
"inchikey": "BSBGZZSJMDBYFO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(-n2cn[nH]c2=O)nc1C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc083s024g5idd43g7nnp1",
"routeId": "cmisc083r02495idd9jldlxpe",
"moleculeId": "dep52i2v5qxw7bys80jvpyq8",
"parentId": "cmisc083s024d5iddk03ue6kd",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dep52i2v5qxw7bys80jvpyq8",
"inchikey": "NVNPLEPBDPJYRZ-UHFFFAOYSA-N",
"smiles": "Fc1ccc(CBr)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc083s024c5idd1m70fluz",
"routeId": "cmisc083r02495idd9jldlxpe",
"moleculeId": "uegljceko5acsikgk2ajowrd",
"parentId": "cmisc083s024a5idd4qhqvrof",
"reactionStepId": "y6xbxwlnpj2oo01zuiox3lpg",
"isLeaf": false,
"molecule": {
"id": "uegljceko5acsikgk2ajowrd",
"inchikey": "LLZNNNVBKGONSG-UHFFFAOYSA-N",
"smiles": "Cc1nc(N2CCN(CC(C)C)C2=O)sc1C(=O)O"
},
"reactionStep": {
"id": "y6xbxwlnpj2oo01zuiox3lpg",
"reactionHash": "86919ef5030c52cdbf3569587697865add7a15792eb00bfc68805cf0b11aa64e",
"template": null,
"metadata": "{\"ID\":\"US08318949B2;0627;1255374\",\"rsmi\":\"CC[O:6][C:4]([c:3]1[c:2]([CH3:1])[n:19][c:8]([N:9]2[CH2:10][CH2:11][N:12]([CH2:13][CH:14]([CH3:15])[CH3:16])[C:17]2=[O:18])[s:7]1)=[O:5]>CCOC(=O)c1sc(N2CCN(CC3CC3(F)F)C2=O)nc1C>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[s:7][c:8]([N:9]2[CH2:10][CH2:11][N:12]([CH2:13][CH:14]([CH3:15])[CH3:16])[C:17]2=[O:18])[n:19]1\"}"
},
"children": [
{
"id": "cmisc083s024e5idd8puujhzy",
"routeId": "cmisc083r02495idd9jldlxpe",
"moleculeId": "jennjj36tjln3je6l5zogb1c",
"parentId": "cmisc083s024c5idd1m70fluz",
"reactionStepId": "nrsuqttb9jbmyu2qpocezl4r",
"isLeaf": false,
"molecule": {
"id": "jennjj36tjln3je6l5zogb1c",
"inchikey": "RTGVGPWFKZTUTK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(N2CCN(CC(C)C)C2=O)nc1C"
},
"reactionStep": {
"id": "nrsuqttb9jbmyu2qpocezl4r",
"reactionHash": "f22beae5b9df1a863d79e01654040fe30d211c224a6295ffc4ca2f7d30b343e6",
"template": null,
"metadata": "{\"ID\":\"US08318949B2;0607;1255364\",\"rsmi\":\"Br[CH2:15][CH:16]([CH3:17])[CH3:18].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][NH:14][C:19]2=[O:20])[s:21]1>FC1(F)CC1CBr>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][N:14]([CH2:15][CH:16]([CH3:17])[CH3:18])[C:19]2=[O:20])[s:21]1\"}"
},
"children": [
{
"id": "cmisc083t024h5iddtn2j1ry8",
"routeId": "cmisc083r02495idd9jldlxpe",
"moleculeId": "p1r57vvwtbxhqqijtjagtpuv",
"parentId": "cmisc083s024e5idd8puujhzy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "HLVFKOKELQSXIQ-UHFFFAOYSA-N",
"smiles": "CC(C)CBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc083t024i5iddjlxvtrpe",
"routeId": "cmisc083r02495idd9jldlxpe",
"moleculeId": "kxkk7pahjld8tfeeas831nnt",
"parentId": "cmisc083s024e5idd8puujhzy",
"reactionStepId": "y7lh6igqvu96mor4pdmgb9ho",
"isLeaf": false,
"molecule": {
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"inchikey": "DKAUQWJNSZRYMD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(N2CCNC2=O)nc1C"
},
"reactionStep": {
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"reactionHash": "50e4ae5d0901f5c47b3c5a7a161661874ae7302b5fcf8547549bd5a088e8393e",
"template": null,
"metadata": "{\"ID\":\"US08293768B2;0841;1242178\",\"rsmi\":\"Cl[CH2:12][CH2:13][N:14]=[C:15]=[O:16].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([NH2:11])[s:17]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)O.I.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][NH:14][C:15]2=[O:16])[s:17]1\"}"
},
"children": [
{
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},
{
"id": "cmisc083t024k5iddqr1rfi1e",
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"smiles": "O=C=NCCCl"
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}
]
}
]
}
]
}
]
}
}