Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCN(c2ccccc2-c2ccc(Cn3ccc4cc(F)ccc43)cc2)CC1
InChiKey
ZTFXALROPRRCAV-UHFFFAOYSA-N
Route Content Hash
c14cb2275c3c8274da636d003f5c557fd561e79ae6f696dd7ef0e6fab1129a62
Route Signature
c244c8366c2ea559cad9dbd9a471091a05b7e53f7914e8af9403ca295dd59329
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00gt034119ddlyhc7h1t",
"signature": "c244c8366c2ea559cad9dbd9a471091a05b7e53f7914e8af9403ca295dd59329",
"contentHash": "c14cb2275c3c8274da636d003f5c557fd561e79ae6f696dd7ef0e6fab1129a62",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00gt034019ddrl33t1ym",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02156",
"moleculeId": "jwnmsuboxuyibwkxmfx9etbw",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jwnmsuboxuyibwkxmfx9etbw",
"inchikey": "ZTFXALROPRRCAV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccccc2-c2ccc(Cn3ccc4cc(F)ccc43)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00gu034219ddv3krrsy2",
"routeId": "cmisc00gt034119ddlyhc7h1t",
"moleculeId": "jwnmsuboxuyibwkxmfx9etbw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040229874A1;0342;204604\",\"rsmi\":\"CS(=O)(=O)O[CH2:18][c:17]1[cH:16][cH:15][c:14](-[c:13]2[c:12]([N:11]3[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:36][CH2:35]3)[cH:34][cH:33][cH:32][cH:31]2)[cH:30][cH:29]1.[nH:19]1[cH:20][cH:21][c:22]2[cH:23][c:24]([F:25])[cH:26][cH:27][c:28]12>CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccccc1.O.O=C(O)O.O=S(=O)(O)O.[Na+].[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[c:13](-[c:14]3[cH:15][cH:16][c:17]([CH2:18][n:19]4[cH:20][cH:21][c:22]5[cH:23][c:24]([F:25])[cH:26][cH:27][c:28]45)[cH:29][cH:30]3)[cH:31][cH:32][cH:33][cH:34]2)[CH2:35][CH2:36]1\"}",
"molecule": {
"id": "jwnmsuboxuyibwkxmfx9etbw",
"inchikey": "ZTFXALROPRRCAV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccccc2-c2ccc(Cn3ccc4cc(F)ccc43)cc2)CC1"
},
"children": [
{
"id": "cmisc00gu034319ddh117tui3",
"routeId": "cmisc00gt034119ddlyhc7h1t",
"moleculeId": "e1vmi01prux9x5p7gz2tsp4i",
"parentId": "cmisc00gu034219ddv3krrsy2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040229874A1;0339;204603\",\"rsmi\":\"Cl[S:20]([CH3:21])(=[O:22])=[O:23].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[c:13](-[c:14]3[cH:15][cH:16][c:17]([CH2:18][OH:19])[cH:24][cH:25]3)[cH:26][cH:27][cH:28][cH:29]2)[CH2:30][CH2:31]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[c:13](-[c:14]3[cH:15][cH:16][c:17]([CH2:18][O:19][S:20]([CH3:21])(=[O:22])=[O:23])[cH:24][cH:25]3)[cH:26][cH:27][cH:28][cH:29]2)[CH2:30][CH2:31]1\"}",
"molecule": {
"id": "e1vmi01prux9x5p7gz2tsp4i",
"inchikey": "HMNWDKVIQXZOAF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccccc2-c2ccc(COS(C)(=O)=O)cc2)CC1"
},
"children": [
{
"id": "cmisc00gu034519ddc9i4qyg2",
"routeId": "cmisc00gt034119ddlyhc7h1t",
"moleculeId": "wyis36wdz0dyh6t9siebvo4y",
"parentId": "cmisc00gu034319ddh117tui3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040229874A1;0333;204602\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[c:13](-[c:14]3[cH:15][cH:16][c:17]([CH:18]=[O:19])[cH:20][cH:21]3)[cH:22][cH:23][cH:24][cH:25]2)[CH2:26][CH2:27]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[c:13](-[c:14]3[cH:15][cH:16][c:17]([CH2:18][OH:19])[cH:20][cH:21]3)[cH:22][cH:23][cH:24][cH:25]2)[CH2:26][CH2:27]1\"}",
"molecule": {
"id": "wyis36wdz0dyh6t9siebvo4y",
"inchikey": "QUSSCMCGBOXWBW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccccc2-c2ccc(CO)cc2)CC1"
},
"children": [
{
"id": "cmisc00gu034719dd858k32rf",
"routeId": "cmisc00gt034119ddlyhc7h1t",
"moleculeId": "ys80soxi6saj83ma1lslsqjg",
"parentId": "cmisc00gu034519ddc9i4qyg2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040229874A1;0328;204601\",\"rsmi\":\"Br[c:13]1[c:12]([N:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:27][CH2:26]2)[cH:25][cH:24][cH:23][cH:22]1.OB(O)[c:14]1[cH:15][cH:16][c:17]([CH:18]=[O:19])[cH:20][cH:21]1>O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[c:13](-[c:14]3[cH:15][cH:16][c:17]([CH:18]=[O:19])[cH:20][cH:21]3)[cH:22][cH:23][cH:24][cH:25]2)[CH2:26][CH2:27]1\"}",
"molecule": {
"id": "ys80soxi6saj83ma1lslsqjg",
"inchikey": "IVPNMOJQSWDRDY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccccc2-c2ccc(C=O)cc2)CC1"
},
"children": [
{
"id": "cmisc00gu034819ddxmjuxbtq",
"routeId": "cmisc00gt034119ddlyhc7h1t",
"moleculeId": "eixlfzj8q8wht94nhz493zqi",
"parentId": "cmisc00gu034719dd858k32rf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040229874A1;0322;204600\",\"rsmi\":\"Br[c:12]1[c:13]([Br:14])[cH:15][cH:16][cH:17][cH:18]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][NH:11][CH2:19][CH2:20]1>CC(=O)O.CC(=O)O.CC(C)(C)O.Cc1ccccc1.O.[Na+].[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[c:13]([Br:14])[cH:15][cH:16][cH:17][cH:18]2)[CH2:19][CH2:20]1\"}",
"molecule": {
"id": "eixlfzj8q8wht94nhz493zqi",
"inchikey": "QEKMJBDSLYRIKY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccccc2Br)CC1"
},
"children": [
{
"id": "cmisc00gv034a19ddh0r85ow1",
"routeId": "cmisc00gt034119ddlyhc7h1t",
"moleculeId": "rjos1n2ekgomxz0d3zxf42de",
"parentId": "cmisc00gu034819ddxmjuxbtq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rjos1n2ekgomxz0d3zxf42de",
"inchikey": "WQONPSCCEXUXTQ-UHFFFAOYSA-N",
"smiles": "Brc1ccccc1Br"
},
"children": []
},
{
"id": "cmisc00gv034b19dd18dzw4cm",
"routeId": "cmisc00gt034119ddlyhc7h1t",
"moleculeId": "ummxntg5koj1i0dbrx4ncnzo",
"parentId": "cmisc00gu034819ddxmjuxbtq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ummxntg5koj1i0dbrx4ncnzo",
"inchikey": "CWXPZXBSDSIRCS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
"children": []
}
]
},
{
"id": "cmisc00gu034919dd3wa2p5li",
"routeId": "cmisc00gt034119ddlyhc7h1t",
"moleculeId": "yzcec236ph1vwchtpjsi1z6l",
"parentId": "cmisc00gu034719dd858k32rf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yzcec236ph1vwchtpjsi1z6l",
"inchikey": "VXWBQOJISHAKKM-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(B(O)O)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00gu034619ddrmoapfqy",
"routeId": "cmisc00gt034119ddlyhc7h1t",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc00gu034319ddh117tui3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc00gu034419ddfnopn5ls",
"routeId": "cmisc00gt034119ddlyhc7h1t",
"moleculeId": "fks5fqksluvvarhya432r4tm",
"parentId": "cmisc00gu034219ddv3krrsy2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fks5fqksluvvarhya432r4tm",
"inchikey": "ODFFPRGJZRXNHZ-UHFFFAOYSA-N",
"smiles": "Fc1ccc2[nH]ccc2c1"
},
"children": []
}
]
}
}