Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)CCc1ccc2cccc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1
InChiKey
XQBVWPSKNWZNJZ-UHFFFAOYSA-N
Route Content Hash
56e48887be9582b82f548e1235e1931d92bb4e1771b7502f8d664ea9d85055c7
Route Signature
a6103b42322ae979c152461864e585c2c582e15a1f329efcd5683c93bbb07d28
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": "cmisc07ue015m5idd2a2rxmou",
"signature": "a6103b42322ae979c152461864e585c2c582e15a1f329efcd5683c93bbb07d28",
"contentHash": "56e48887be9582b82f548e1235e1931d92bb4e1771b7502f8d664ea9d85055c7",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07ue015l5iddpnw74m94",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07453",
"moleculeId": "kur5iggqlo78l8thdfgbi5xn",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "kur5iggqlo78l8thdfgbi5xn",
"inchikey": "XQBVWPSKNWZNJZ-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1ccc2cccc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07uf015n5idd4xg2xj34",
"routeId": "cmisc07ue015m5idd2a2rxmou",
"moleculeId": "kur5iggqlo78l8thdfgbi5xn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090181950A1;0216;736151\",\"rsmi\":\"CS(=O)(=O)O[CH2:15][CH2:16][c:17]1[cH:18][cH:19][c:20]([O:21][CH2:22][CH2:23][CH2:24][N:25]2[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31]2)[cH:32][cH:33]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[n:8][c:9]2[c:10]([N:11]3[CH2:12][CH2:13][NH:14][CH2:34][CH2:35]3)[cH:36][cH:37][cH:38][c:39]2[cH:40][cH:41]1>CC#N.O=C(O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[n:8][c:9]2[c:10]([N:11]3[CH2:12][CH2:13][N:14]([CH2:15][CH2:16][c:17]4[cH:18][cH:19][c:20]([O:21][CH2:22][CH2:23][CH2:24][N:25]5[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31]5)[cH:32][cH:33]4)[CH2:34][CH2:35]3)[cH:36][cH:37][cH:38][c:39]2[cH:40][cH:41]1\"}",
"molecule": {
"id": "kur5iggqlo78l8thdfgbi5xn",
"inchikey": "XQBVWPSKNWZNJZ-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1ccc2cccc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1"
},
"children": [
{
"id": "cmisc07uf015o5iddvczg80yw",
"routeId": "cmisc07ue015m5idd2a2rxmou",
"moleculeId": "f7o4qbn6o350i2azz55biizp",
"parentId": "cmisc07uf015n5idd4xg2xj34",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090181950A1;0215;736150\",\"rsmi\":\"CC(C)(C)OC(=O)[N:14]1[CH2:13][CH2:12][N:11]([c:10]2[c:9]3[n:8][c:7]([CH2:6][CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:22][cH:21][c:20]3[cH:19][cH:18][cH:17]2)[CH2:16][CH2:15]1>CO.ClCCl.O=C(O)C(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[n:8][c:9]2[c:10]([N:11]3[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]3)[cH:17][cH:18][cH:19][c:20]2[cH:21][cH:22]1\"}",
"molecule": {
"id": "f7o4qbn6o350i2azz55biizp",
"inchikey": "ALBFMRSACHZUPV-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1ccc2cccc(N3CCNCC3)c2n1"
},
"children": [
{
"id": "cmisc07uf015q5iddo90o38yl",
"routeId": "cmisc07ue015m5idd2a2rxmou",
"moleculeId": "jnbufs6ilgjd4d6jceevkyj9",
"parentId": "cmisc07uf015o5iddvczg80yw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090181950A1;0214;736149\",\"rsmi\":\"O=S(=O)(O[c:10]1[c:9]2[n:8][c:7]([CH2:6][CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:29][cH:28][c:27]2[cH:26][cH:25][cH:24]1)C(F)(F)F.[NH:11]1[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][CH2:23]1>C1CCOC1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[n:8][c:9]2[c:10]([N:11]3[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][CH2:23]3)[cH:24][cH:25][cH:26][c:27]2[cH:28][cH:29]1\"}",
"molecule": {
"id": "jnbufs6ilgjd4d6jceevkyj9",
"inchikey": "GLBVKBVKMDTLHW-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1ccc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2n1"
},
"children": [
{
"id": "cmisc07uf015t5idd8dg5pg3m",
"routeId": "cmisc07ue015m5idd2a2rxmou",
"moleculeId": "ummxntg5koj1i0dbrx4ncnzo",
"parentId": "cmisc07uf015q5iddo90o38yl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ummxntg5koj1i0dbrx4ncnzo",
"inchikey": "CWXPZXBSDSIRCS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
"children": []
},
{
"id": "cmisc07ug015u5iddnvax22zo",
"routeId": "cmisc07ue015m5idd2a2rxmou",
"moleculeId": "mccodr6n0qhm4vc0qop6t46j",
"parentId": "cmisc07uf015q5iddo90o38yl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mccodr6n0qhm4vc0qop6t46j",
"inchikey": "OHALUVNZNOTXNH-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2n1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07uf015p5idd4bf1xof5",
"routeId": "cmisc07ue015m5idd2a2rxmou",
"moleculeId": "cvc9yeabx0de0afideog4189",
"parentId": "cmisc07uf015n5idd4xg2xj34",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090181950A1;0201;736140\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH2:13][CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]2)[cH:23][cH:24]1>CCN(C(C)C)C(C)C.ClCCl.O=C(O)O.[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH2:13][CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "cvc9yeabx0de0afideog4189",
"inchikey": "ANXQAAOXTPLUES-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCCc1ccc(OCCCN2CCCCCC2)cc1"
},
"children": [
{
"id": "cmisc07uf015r5iddnr8o86e7",
"routeId": "cmisc07ue015m5idd2a2rxmou",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc07uf015p5idd4bf1xof5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc07uf015s5iddzbp9yhpv",
"routeId": "cmisc07ue015m5idd2a2rxmou",
"moleculeId": "coxnav75b47wk0czqcgzy7xu",
"parentId": "cmisc07uf015p5idd4bf1xof5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "coxnav75b47wk0czqcgzy7xu",
"inchikey": "AGVZCYKFZGQBPX-UHFFFAOYSA-N",
"smiles": "OCCc1ccc(OCCCN2CCCCCC2)cc1"
},
"children": []
}
]
}
]
}
}