Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1
InChiKey
WTROVAIGYSGDKE-XXDNJSODSA-N
Route Content Hash
38961440a0f22ade4e6d5a7d6fdd59ad3491ab6a0029ab9f6b4939f3ca396f0f
Route Signature
c847629bd0971d49b34bcc08a2ae127f6df90c85ae7685b0e3f08175755eadda
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": "cmisc00bv02ko19ddgm1tkfaw",
"signature": "c847629bd0971d49b34bcc08a2ae127f6df90c85ae7685b0e3f08175755eadda",
"contentHash": "38961440a0f22ade4e6d5a7d6fdd59ad3491ab6a0029ab9f6b4939f3ca396f0f",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00bv02kn19ddqlf1e4d6",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08282",
"moleculeId": "kp0gfguui0x3k5yx66kun18d",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kp0gfguui0x3k5yx66kun18d",
"inchikey": "WTROVAIGYSGDKE-XXDNJSODSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00bv02kp19ddsbz3ucn3",
"routeId": "cmisc00bv02ko19ddgm1tkfaw",
"moleculeId": "kp0gfguui0x3k5yx66kun18d",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100022531A1;0386;828192\",\"rsmi\":\"O[C:13]([C@@H:12]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10][CH2:11]1)=[O:14].[NH:15]1[CH2:16][CH2:17][c:18]2[c:19]([n:21][cH:22][n:23][c:24]2[NH:25][CH2:26][CH:27]([OH:28])[C:29]23[CH2:30][CH:31]4[CH2:32][CH:33]([CH2:34][CH:35]([CH2:36]4)[CH2:37]2)[CH2:38]3)[CH2:20]1>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.Cl.ClCCl.O.On1nnc2ccccc21>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][C@@H:12]1[C:13](=[O:14])[N:15]1[CH2:16][CH2:17][c:18]2[c:19]([n:21][cH:22][n:23][c:24]2[NH:25][CH2:26][CH:27]([OH:28])[C:29]23[CH2:30][CH:31]4[CH2:32][CH:33]([CH2:34][CH:35]([CH2:36]4)[CH2:37]2)[CH2:38]3)[CH2:20]1\"}",
"molecule": {
"id": "kp0gfguui0x3k5yx66kun18d",
"inchikey": "WTROVAIGYSGDKE-XXDNJSODSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1"
},
"children": [
{
"id": "cmisc00bw02kq19dd9egzzci0",
"routeId": "cmisc00bv02ko19ddgm1tkfaw",
"moleculeId": "uhiztmlj8t47c40a0uwh8o83",
"parentId": "cmisc00bv02kp19ddsbz3ucn3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uhiztmlj8t47c40a0uwh8o83",
"inchikey": "ZQEBQGAAWMOMAI-SSDOTTSWSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O"
},
"children": []
},
{
"id": "cmisc00bw02kr19ddod5eqxvb",
"routeId": "cmisc00bv02ko19ddgm1tkfaw",
"moleculeId": "ghtpy2avm49a6rct7bz9w52s",
"parentId": "cmisc00bv02kp19ddsbz3ucn3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100022531A1;0319;828185\",\"rsmi\":\"c1ccc(C[N:13]2[CH2:12][CH2:11][c:10]3[c:5]([NH:4][CH2:3][CH:2]([OH:1])[C:15]45[CH2:16][CH:17]6[CH2:18][CH:19]([CH2:20][CH:21]([CH2:22]6)[CH2:23]4)[CH2:24]5)[n:6][cH:7][n:8][c:9]3[CH2:14]2)cc1>CO.O.O.[Pd+2]>[OH:1][CH:2]([CH2:3][NH:4][c:5]1[n:6][cH:7][n:8][c:9]2[c:10]1[CH2:11][CH2:12][NH:13][CH2:14]2)[C:15]12[CH2:16][CH:17]3[CH2:18][CH:19]([CH2:20][CH:21]([CH2:22]3)[CH2:23]1)[CH2:24]2\"}",
"molecule": {
"id": "ghtpy2avm49a6rct7bz9w52s",
"inchikey": "HUHMPRZRQONEKP-UHFFFAOYSA-N",
"smiles": "OC(CNc1ncnc2c1CCNC2)C12CC3CC(CC(C3)C1)C2"
},
"children": [
{
"id": "cmisc00bw02ks19dd3hh8u2pr",
"routeId": "cmisc00bv02ko19ddgm1tkfaw",
"moleculeId": "oxv1wc0eq4pqhrktvcetj1j9",
"parentId": "cmisc00bw02kr19ddod5eqxvb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100022531A1;0316;828184\",\"rsmi\":\"Cl[c:5]1[n:6][cH:7][n:8][c:9]2[c:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[CH2:21]2.[OH:1][CH:2]([CH2:3][NH2:4])[C:22]12[CH2:23][CH:24]3[CH2:25][CH:26]([CH2:27][CH:28]([CH2:29]3)[CH2:30]1)[CH2:31]2>CC#N.CCN(C(C)C)C(C)C.O=C(O)O.[Na+]>[OH:1][CH:2]([CH2:3][NH:4][c:5]1[n:6][cH:7][n:8][c:9]2[c:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[CH2:21]2)[C:22]12[CH2:23][CH:24]3[CH2:25][CH:26]([CH2:27][CH:28]([CH2:29]3)[CH2:30]1)[CH2:31]2\"}",
"molecule": {
"id": "oxv1wc0eq4pqhrktvcetj1j9",
"inchikey": "KGAWMWWTVXOXBE-UHFFFAOYSA-N",
"smiles": "OC(CNc1ncnc2c1CCN(Cc1ccccc1)C2)C12CC3CC(CC(C3)C1)C2"
},
"children": [
{
"id": "cmisc00bw02kt19ddifvg3cuf",
"routeId": "cmisc00bv02ko19ddgm1tkfaw",
"moleculeId": "jwthfspfa9a6s5eyldau096o",
"parentId": "cmisc00bw02ks19dd3hh8u2pr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100022531A1;0309;828183\",\"rsmi\":\"O=[c:2]1[nH:3][cH:4][n:5][c:6]2[c:7]1[CH2:8][CH2:9][N:10]([CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[CH2:18]2.[ClH:1]>ClCCl.O=P(Cl)(Cl)Cl>[Cl:1][c:2]1[n:3][cH:4][n:5][c:6]2[c:7]1[CH2:8][CH2:9][N:10]([CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[CH2:18]2\"}",
"molecule": {
"id": "jwthfspfa9a6s5eyldau096o",
"inchikey": "ZUDXEFPMOWJJQK-UHFFFAOYSA-N",
"smiles": "Clc1ncnc2c1CCN(Cc1ccccc1)C2"
},
"children": [
{
"id": "cmisc00bw02kv19dd4ry7b2k6",
"routeId": "cmisc00bv02ko19ddgm1tkfaw",
"moleculeId": "a928q1fe8egvaewipyehzm4h",
"parentId": "cmisc00bw02kt19ddifvg3cuf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a928q1fe8egvaewipyehzm4h",
"inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N",
"smiles": "Cl"
},
"children": []
},
{
"id": "cmisc00bw02kw19dd9e0m9ssd",
"routeId": "cmisc00bv02ko19ddgm1tkfaw",
"moleculeId": "x488l3hs5ano0bvz7pa60i1i",
"parentId": "cmisc00bw02kt19ddifvg3cuf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100022531A1;0306;828182\",\"rsmi\":\"CCO[C:2](=[O:1])[CH:7]1[C:6](=O)[CH2:18][N:10]([CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:9][CH2:8]1.[NH2:3][CH:4]=[NH:5]>CC(=O)O.CCO.CCO.CO.ClCCl.ClCCl.ClCCl.[Na+]>[O:1]=[c:2]1[nH:3][cH:4][n:5][c:6]2[c:7]1[CH2:8][CH2:9][N:10]([CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[CH2:18]2\"}",
"molecule": {
"id": "x488l3hs5ano0bvz7pa60i1i",
"inchikey": "NBOPLUXBZUJFHI-UHFFFAOYSA-N",
"smiles": "Oc1ncnc2c1CCN(Cc1ccccc1)C2"
},
"children": [
{
"id": "cmisc00bw02kx19ddr84pm6mf",
"routeId": "cmisc00bv02ko19ddgm1tkfaw",
"moleculeId": "aoza5pdqpmqrm4hiragwilie",
"parentId": "cmisc00bw02kw19dd9e0m9ssd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "JYFGIESQUYQLGM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCN(Cc2ccccc2)CC1=O"
},
"children": []
},
{
"id": "cmisc00bw02ky19ddial6vses",
"routeId": "cmisc00bv02ko19ddgm1tkfaw",
"moleculeId": "a3tgdsr7julnbzvjzr26mfzw",
"parentId": "cmisc00bw02kw19dd9e0m9ssd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a3tgdsr7julnbzvjzr26mfzw",
"inchikey": "PNKUSGQVOMIXLU-UHFFFAOYSA-N",
"smiles": "N=CN"
},
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}
]
}
]
},
{
"id": "cmisc00bw02ku19ddxq4xuk76",
"routeId": "cmisc00bv02ko19ddgm1tkfaw",
"moleculeId": "s60syov62chkh3apz6t5onqr",
"parentId": "cmisc00bw02ks19dd3hh8u2pr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s60syov62chkh3apz6t5onqr",
"inchikey": "GLCFWAYXPRBRNU-UHFFFAOYSA-N",
"smiles": "NCC(O)C12CC3CC(CC(C3)C1)C2"
},
"children": []
}
]
}
]
}
]
}
}