Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C(#Cc1ccc2[nH]ccc2c1)CCN1CCC(Cc2ccccc2)CC1
InChiKey
ILABISIOLQXNHJ-UHFFFAOYSA-N
Route Content Hash
9b4939a6bbcffc21e2915e42967c31bad090d81e903932515603d7d697b52c1c
Route Signature
00fd40cca9640e1ca65a71d971e8d42ee85145566c8f5d67ba5f38f2d29a3b32
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07rh00uj5idd9k5ud0m2",
"signature": "00fd40cca9640e1ca65a71d971e8d42ee85145566c8f5d67ba5f38f2d29a3b32",
"contentHash": "9b4939a6bbcffc21e2915e42967c31bad090d81e903932515603d7d697b52c1c",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07rh00ui5iddb4zy51bb",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05817",
"moleculeId": "ijjj68doroclti3ijk6tp3hl",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ijjj68doroclti3ijk6tp3hl",
"inchikey": "ILABISIOLQXNHJ-UHFFFAOYSA-N",
"smiles": "C(#Cc1ccc2[nH]ccc2c1)CCN1CCC(Cc2ccccc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07ri00uk5iddh30j8aza",
"routeId": "cmisc07rh00uj5idd9k5ud0m2",
"moleculeId": "ijjj68doroclti3ijk6tp3hl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06448270B1;;571506\",\"rsmi\":\"O=S(=O)(c1ccccc1)[n:7]1[c:6]2[cH:5][cH:4][c:3]([C:2]#[C:1][CH2:12][CH2:13][N:14]3[CH2:15][CH2:16][CH:17]([CH2:18][c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[CH2:25][CH2:26]3)[cH:11][c:10]2[cH:9][cH:8]1>CCO.[Na+].O>[C:1](#[C:2][c:3]1[cH:4][cH:5][c:6]2[nH:7][cH:8][cH:9][c:10]2[cH:11]1)[CH2:12][CH2:13][N:14]1[CH2:15][CH2:16][CH:17]([CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "ijjj68doroclti3ijk6tp3hl",
"inchikey": "ILABISIOLQXNHJ-UHFFFAOYSA-N",
"smiles": "C(#Cc1ccc2[nH]ccc2c1)CCN1CCC(Cc2ccccc2)CC1"
},
"children": [
{
"id": "cmisc07ri00ul5iddgy5z1pu7",
"routeId": "cmisc07rh00uj5idd9k5ud0m2",
"moleculeId": "ufkgqeqldr3rirkzpok1pbaw",
"parentId": "cmisc07ri00uk5iddh30j8aza",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06448270B1;;571505\",\"rsmi\":\"Br[c:15]1[cH:14][c:13]2[cH:12][cH:11][n:10]([S:2](=[O:1])(=[O:3])[c:4]3[cH:5][cH:6][cH:7][cH:8][cH:9]3)[c:35]2[cH:34][cH:33]1.[CH:16]#[C:17][CH2:18][CH2:19][N:20]1[CH2:21][CH2:22][CH:23]([CH2:24][c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[CH2:31][CH2:32]1>C1CCNC1.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[n:10]1[cH:11][cH:12][c:13]2[cH:14][c:15]([C:16]#[C:17][CH2:18][CH2:19][N:20]3[CH2:21][CH2:22][CH:23]([CH2:24][c:25]4[cH:26][cH:27][cH:28][cH:29][cH:30]4)[CH2:31][CH2:32]3)[cH:33][cH:34][c:35]12\"}",
"molecule": {
"id": "ufkgqeqldr3rirkzpok1pbaw",
"inchikey": "ZJBORDJCLWLVMR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccccc1)n1ccc2cc(C#CCCN3CCC(Cc4ccccc4)CC3)ccc21"
},
"children": [
{
"id": "cmisc07ri00um5idd8zvaruge",
"routeId": "cmisc07rh00uj5idd9k5ud0m2",
"moleculeId": "uj2xlidylh5n60lrefodnzuz",
"parentId": "cmisc07ri00ul5iddgy5z1pu7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06448270B1;;571495\",\"rsmi\":\"CS(=O)(=O)[CH2:4][CH2:3][C:2]#[CH:1].[NH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16][CH2:17]1>CC#N.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "uj2xlidylh5n60lrefodnzuz",
"inchikey": "IPHNHHOINYUNHW-UHFFFAOYSA-N",
"smiles": "C#CCCN1CCC(Cc2ccccc2)CC1"
},
"children": [
{
"id": "cmisc07ri00uo5iddm0catm88",
"routeId": "cmisc07rh00uj5idd9k5ud0m2",
"moleculeId": "vifkh7b2q2igp8jc5gzr075c",
"parentId": "cmisc07ri00um5idd8zvaruge",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vifkh7b2q2igp8jc5gzr075c",
"inchikey": "OBQRIFORODSOHO-UHFFFAOYSA-N",
"smiles": "C#CCCS(C)(=O)=O"
},
"children": []
},
{
"id": "cmisc07ri00up5idd5cbgr67z",
"routeId": "cmisc07rh00uj5idd9k5ud0m2",
"moleculeId": "i4c2q5nfx4lef8d8tlmn5sy4",
"parentId": "cmisc07ri00um5idd8zvaruge",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i4c2q5nfx4lef8d8tlmn5sy4",
"inchikey": "ABGXADJDTPFFSZ-UHFFFAOYSA-N",
"smiles": "c1ccc(CC2CCNCC2)cc1"
},
"children": []
}
]
},
{
"id": "cmisc07ri00un5idda8e9elli",
"routeId": "cmisc07rh00uj5idd9k5ud0m2",
"moleculeId": "bo0t1372o1zffc10q3xa3jro",
"parentId": "cmisc07ri00ul5iddgy5z1pu7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06448270B1;;571504\",\"rsmi\":\"Cl[S:2](=[O:1])(=[O:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1.[nH:10]1[cH:11][cH:12][c:13]2[cH:14][c:15]([Br:16])[cH:17][cH:18][c:19]12>CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccccc1.O.O=S(=O)(O)O>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[n:10]1[cH:11][cH:12][c:13]2[cH:14][c:15]([Br:16])[cH:17][cH:18][c:19]12\"}",
"molecule": {
"id": "bo0t1372o1zffc10q3xa3jro",
"inchikey": "XUKSXJWRFMTAPZ-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccccc1)n1ccc2cc(Br)ccc21"
},
"children": [
{
"id": "cmisc07ri00uq5iddjgcupez6",
"routeId": "cmisc07rh00uj5idd9k5ud0m2",
"moleculeId": "uo53qqij74th5s554qxo90my",
"parentId": "cmisc07ri00un5idda8e9elli",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uo53qqij74th5s554qxo90my",
"inchikey": "VXWVFZFZYXOBTA-UHFFFAOYSA-N",
"smiles": "Brc1ccc2[nH]ccc2c1"
},
"children": []
},
{
"id": "cmisc07rj00ur5iddi6uwqnuq",
"routeId": "cmisc07rh00uj5idd9k5ud0m2",
"moleculeId": "hwi42jl6mj55r02m3fwao26w",
"parentId": "cmisc07ri00un5idda8e9elli",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hwi42jl6mj55r02m3fwao26w",
"inchikey": "CSKNSYBAZOQPLR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}