Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC1(C(F)(F)F)CCC2(CC1)NC(=O)C(c1cc(Br)ccc1C)=C2O
InChiKey
DNIAMKSAFABZOO-UHFFFAOYSA-N
Route Content Hash
41a0941515672286f7b3485eae9cacabfed992cb2183f37ee57ae0b1a46c3296
Route Signature
61ac859289a2a581f0cb82106fe6c934348aea5f96f27f08ce9acb8a09850301
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc080k01sb5iddqyz6l19w",
"signature": "61ac859289a2a581f0cb82106fe6c934348aea5f96f27f08ce9acb8a09850301",
"contentHash": "41a0941515672286f7b3485eae9cacabfed992cb2183f37ee57ae0b1a46c3296",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc080k01sa5iddkowiqepp",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00312",
"moleculeId": "jvbdy9jiiucms7alegf5hr4p",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "jvbdy9jiiucms7alegf5hr4p",
"inchikey": "DNIAMKSAFABZOO-UHFFFAOYSA-N",
"smiles": "COC1(C(F)(F)F)CCC2(CC1)NC(=O)C(c1cc(Br)ccc1C)=C2O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc080l01sc5iddekkple78",
"routeId": "cmisc080k01sb5iddqyz6l19w",
"moleculeId": "jvbdy9jiiucms7alegf5hr4p",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09278925B2;0371;1734510\",\"rsmi\":\"CO[C:25]([C:10]1([NH:13][C:14](=[O:15])[CH2:16][c:17]2[c:18]([CH3:19])[cH:20][cH:21][c:22]([Br:23])[cH:24]2)[CH2:9][CH2:8][C:3]([O:2][CH3:1])([C:4]([F:5])([F:6])[F:7])[CH2:12][CH2:11]1)=[O:26]>CC(C)(C)O.CN(C)C=O.Cl.[K+]>[CH3:1][O:2][C:3]1([C:4]([F:5])([F:6])[F:7])[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[NH:13][C:14](=[O:15])[C:16]([c:17]1[c:18]([CH3:19])[cH:20][cH:21][c:22]([Br:23])[cH:24]1)=[C:25]2[OH:26]\"}",
"molecule": {
"id": "jvbdy9jiiucms7alegf5hr4p",
"inchikey": "DNIAMKSAFABZOO-UHFFFAOYSA-N",
"smiles": "COC1(C(F)(F)F)CCC2(CC1)NC(=O)C(c1cc(Br)ccc1C)=C2O"
},
"children": [
{
"id": "cmisc080m01sd5iddeg5weqg9",
"routeId": "cmisc080k01sb5iddqyz6l19w",
"moleculeId": "w0u6czaapmhj8zove9keqtjl",
"parentId": "cmisc080l01sc5iddekkple78",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09278925B2;0347;1734507\",\"rsmi\":\"Cl[C:7](=[O:8])[CH2:9][c:10]1[c:11]([CH3:12])[cH:13][cH:14][c:15]([Br:16])[cH:17]1.[CH3:1][O:2][C:3](=[O:4])[C:5]1([NH2:6])[CH2:18][CH2:19][C:20]([O:21][CH3:22])([C:23]([F:24])([F:25])[F:26])[CH2:27][CH2:28]1>CCN(CC)CC.ClCCl>[CH3:1][O:2][C:3](=[O:4])[C:5]1([NH:6][C:7](=[O:8])[CH2:9][c:10]2[c:11]([CH3:12])[cH:13][cH:14][c:15]([Br:16])[cH:17]2)[CH2:18][CH2:19][C:20]([O:21][CH3:22])([C:23]([F:24])([F:25])[F:26])[CH2:27][CH2:28]1\"}",
"molecule": {
"id": "w0u6czaapmhj8zove9keqtjl",
"inchikey": "SHBODTFSIHPDDX-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(NC(=O)Cc2cc(Br)ccc2C)CCC(OC)(C(F)(F)F)CC1"
},
"children": [
{
"id": "cmisc080m01se5iddgt9r8w47",
"routeId": "cmisc080k01sb5iddqyz6l19w",
"moleculeId": "fag3ag8nt7ijuxbkscbguqji",
"parentId": "cmisc080m01sd5iddeg5weqg9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09278925B2;0302;1734501\",\"rsmi\":\"O[C:3](=[O:4])[C:5]1([NH2:6])[CH2:7][CH2:8][C:9]([O:10][CH3:11])([C:12]([F:13])([F:14])[F:15])[CH2:16][CH2:17]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[C:5]1([NH2:6])[CH2:7][CH2:8][C:9]([O:10][CH3:11])([C:12]([F:13])([F:14])[F:15])[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "fag3ag8nt7ijuxbkscbguqji",
"inchikey": "XORKLUYNZDYMBU-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(N)CCC(OC)(C(F)(F)F)CC1"
},
"children": [
{
"id": "cmisc080m01sg5idd64pd6123",
"routeId": "cmisc080k01sb5iddqyz6l19w",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc080m01se5iddgt9r8w47",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc080m01sh5iddw0t7nito",
"routeId": "cmisc080k01sb5iddqyz6l19w",
"moleculeId": "p3ax14x0f2e0hhvnosgs5szi",
"parentId": "cmisc080m01se5iddgt9r8w47",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09278925B2;0291;1734500\",\"rsmi\":\"O=C1N[C:12](=[O:13])[C:10]2([CH2:9][CH2:8][C:3]([O:2][CH3:1])([C:4]([F:5])([F:6])[F:7])[CH2:16][CH2:15]2)[NH:11]1.[OH2:14]>Cl.[Na+]>[CH3:1][O:2][C:3]1([C:4]([F:5])([F:6])[F:7])[CH2:8][CH2:9][C:10]([NH2:11])([C:12](=[O:13])[OH:14])[CH2:15][CH2:16]1\"}",
"molecule": {
"id": "p3ax14x0f2e0hhvnosgs5szi",
"inchikey": "ZKDXGYXGHRZPRZ-UHFFFAOYSA-N",
"smiles": "COC1(C(F)(F)F)CCC(N)(C(=O)O)CC1"
},
"children": [
{
"id": "cmisc080n01sk5iddrjan9oho",
"routeId": "cmisc080k01sb5iddqyz6l19w",
"moleculeId": "ogmxmamp5aqhdxfr2q6ts3sk",
"parentId": "cmisc080m01sh5iddw0t7nito",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ogmxmamp5aqhdxfr2q6ts3sk",
"inchikey": "OYDUACLGOVAAQM-UHFFFAOYSA-N",
"smiles": "COC1(C(F)(F)F)CCC2(CC1)NC(=O)NC2=O"
},
"children": []
},
{
"id": "cmisc080n01sl5iddifpj90ij",
"routeId": "cmisc080k01sb5iddqyz6l19w",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc080m01sh5iddw0t7nito",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc080m01sf5idd43zrzn0a",
"routeId": "cmisc080k01sb5iddqyz6l19w",
"moleculeId": "b23oqvb5tzr0t4966wvhh1sm",
"parentId": "cmisc080m01sd5iddeg5weqg9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09278925B2;0249;1734488\",\"rsmi\":\"O=S(Cl)[Cl:7].O[C:5]([CH2:4][c:3]1[c:2]([CH3:1])[cH:12][cH:11][c:9]([Br:10])[cH:8]1)=[O:6]>>[CH3:1][c:2]1[c:3]([CH2:4][C:5](=[O:6])[Cl:7])[cH:8][c:9]([Br:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "b23oqvb5tzr0t4966wvhh1sm",
"inchikey": "CXCKOROWEXQHDY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Br)cc1CC(=O)Cl"
},
"children": [
{
"id": "cmisc080m01si5idde28ttfqh",
"routeId": "cmisc080k01sb5iddqyz6l19w",
"moleculeId": "s4axfgwt5nfk12ravqb4q7bo",
"parentId": "cmisc080m01sf5idd43zrzn0a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s4axfgwt5nfk12ravqb4q7bo",
"inchikey": "KZGAACARPAMSTO-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Br)cc1CC(=O)O"
},
"children": []
},
{
"id": "cmisc080n01sj5iddb0booahe",
"routeId": "cmisc080k01sb5iddqyz6l19w",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc080m01sf5idd43zrzn0a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
}
]
}
}