Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(C)c3ccc(Cl)cc23)C[C@@H]1Cc1ccccc1
InChiKey
VAEMSTLXUAVXPR-VWLOTQADSA-N
Route Content Hash
29096f3772d504b510f8ce3e280ada1fc49b92b58f33234e594cf3d9141d8726
Route Signature
d5ee461a0edf1e7f458e5309f8420e5ddcc0f8dd4c18f49051633a13a97147f1
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": "cmisc07pp00nw5iddkxxowavi",
"signature": "d5ee461a0edf1e7f458e5309f8420e5ddcc0f8dd4c18f49051633a13a97147f1",
"contentHash": "29096f3772d504b510f8ce3e280ada1fc49b92b58f33234e594cf3d9141d8726",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07pp00nv5iddaw3qg9xa",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05203",
"moleculeId": "fqhb96m1rswv6ftsn8rjy2w4",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "fqhb96m1rswv6ftsn8rjy2w4",
"inchikey": "VAEMSTLXUAVXPR-VWLOTQADSA-N",
"smiles": "CN1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(C)c3ccc(Cl)cc23)C[C@@H]1Cc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07pq00nx5iddhlo871uo",
"routeId": "cmisc07pp00nw5iddkxxowavi",
"moleculeId": "fqhb96m1rswv6ftsn8rjy2w4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06518273B1;;592180\",\"rsmi\":\"O[C:13]([CH2:12][CH2:11][c:10]1[c:9]2[c:3]([n:2]([CH3:1])[c:29]1-[c:30]1[cH:31][cH:32][c:33]([Cl:34])[cH:35][cH:36]1)[cH:4][cH:5][c:6]([Cl:7])[cH:8]2)=[O:14].[NH:15]1[CH2:16][CH2:17][N:18]([CH3:19])[C@@H:20]([CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[CH2:28]1>>[CH3:1][n:2]1[c:3]2[cH:4][cH:5][c:6]([Cl:7])[cH:8][c:9]2[c:10]([CH2:11][CH2:12][C:13](=[O:14])[N:15]2[CH2:16][CH2:17][N:18]([CH3:19])[C@@H:20]([CH2:21][c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[CH2:28]2)[c:29]1-[c:30]1[cH:31][cH:32][c:33]([Cl:34])[cH:35][cH:36]1\"}",
"molecule": {
"id": "fqhb96m1rswv6ftsn8rjy2w4",
"inchikey": "VAEMSTLXUAVXPR-VWLOTQADSA-N",
"smiles": "CN1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(C)c3ccc(Cl)cc23)C[C@@H]1Cc1ccccc1"
},
"children": [
{
"id": "cmisc07pq00ny5idd5s8dtmwl",
"routeId": "cmisc07pp00nw5iddkxxowavi",
"moleculeId": "wb55rz4a3p5xltyhz8mdo3my",
"parentId": "cmisc07pq00nx5iddhlo871uo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06518273B1;;592166\",\"rsmi\":\"O=[C:3]1[N:2]([CH3:1])[C@@H:7]([CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[C:6](=O)[NH:5][CH2:4]1>C1CCOC1.O=S(=O)(O)O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].[Na+]>[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH2:6][C@@H:7]1[CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "wb55rz4a3p5xltyhz8mdo3my",
"inchikey": "BYCJMYBUFIKCPP-LBPRGKRZSA-N",
"smiles": "CN1CCNC[C@@H]1Cc1ccccc1"
},
"children": [
{
"id": "cmisc07pq00o05iddrqvujcie",
"routeId": "cmisc07pp00nw5iddkxxowavi",
"moleculeId": "vqe1a5x557f3cg0djzwr9etc",
"parentId": "cmisc07pq00ny5idd5s8dtmwl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vqe1a5x557f3cg0djzwr9etc",
"inchikey": "LGLVQYWIIFXBTD-JTQLQIEISA-N",
"smiles": "CN1C(=O)CNC(=O)[C@@H]1Cc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc07pq00nz5iddtefyokti",
"routeId": "cmisc07pp00nw5iddkxxowavi",
"moleculeId": "hgo0rp28k6dfe8udz17smxoj",
"parentId": "cmisc07pq00nx5iddhlo871uo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06518273B1;;592151\",\"rsmi\":\"CN(C)[CH:1]=O.[nH:2]1[c:3]2[cH:4][cH:5][c:6]([Cl:7])[cH:8][c:9]2[c:10]([CH2:11][CH2:12][C:13](=[O:14])[OH:15])[c:16]1-[c:17]1[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]1>O.[HH].[Na+]>[CH3:1][n:2]1[c:3]2[cH:4][cH:5][c:6]([Cl:7])[cH:8][c:9]2[c:10]([CH2:11][CH2:12][C:13](=[O:14])[OH:15])[c:16]1-[c:17]1[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "hgo0rp28k6dfe8udz17smxoj",
"inchikey": "MUCUZLSHVYFJFI-UHFFFAOYSA-N",
"smiles": "Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)O)c2cc(Cl)ccc21"
},
"children": [
{
"id": "cmisc07pq00o15iddqdweu9tc",
"routeId": "cmisc07pp00nw5iddkxxowavi",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc07pq00nz5iddtefyokti",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisc07pr00o25iddipzie9wh",
"routeId": "cmisc07pp00nw5iddkxxowavi",
"moleculeId": "c6ndo9qkg93dcnfx9dsuriw4",
"parentId": "cmisc07pq00nz5iddtefyokti",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06518273B1;;592150\",\"rsmi\":\"N[NH:15][c:16]1[cH:17][cH:18][c:19]([Cl:20])[cH:21][cH:22]1.O=[C:7]([CH2:6][CH2:5][CH2:4][C:2](=[O:1])[OH:3])[c:8]1[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]1>Cl>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][c:6]1[c:7](-[c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[nH:15][c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][c:22]12\"}",
"molecule": {
"id": "c6ndo9qkg93dcnfx9dsuriw4",
"inchikey": "XHGFKUUBNLDTNI-UHFFFAOYSA-N",
"smiles": "O=C(O)CCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12"
},
"children": [
{
"id": "cmisc07pr00o35iddcxaq6o6i",
"routeId": "cmisc07pp00nw5iddkxxowavi",
"moleculeId": "kok5xwqnm949zkkwukq8l1yx",
"parentId": "cmisc07pr00o25iddipzie9wh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kok5xwqnm949zkkwukq8l1yx",
"inchikey": "XXNOGQJZAOXWAQ-UHFFFAOYSA-N",
"smiles": "NNc1ccc(Cl)cc1"
},
"children": []
},
{
"id": "cmisc07pr00o45iddzdun4ago",
"routeId": "cmisc07pp00nw5iddkxxowavi",
"moleculeId": "mdkv4v582pgxe9rdd2bb24mj",
"parentId": "cmisc07pr00o25iddipzie9wh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mdkv4v582pgxe9rdd2bb24mj",
"inchikey": "BVLILROMUFYKGH-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCC(=O)c1ccc(Cl)cc1"
},
"children": []
}
]
}
]
}
]
}
}