Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CCCc1c[nH]nn1)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1
InChiKey
GAMSNABJTRSYDT-UHFFFAOYSA-N
Route Content Hash
674969d03256607a3825181a90a1bf3a528e578791e12fb1deec91ffa3d49f16
Route Signature
8f5ba02c8860217455b2b6559cd672571dddc2e8686dfc6ab9168f352ce5b7a0
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": "cmisc07t9010s5iddx1bnb7zt",
"signature": "8f5ba02c8860217455b2b6559cd672571dddc2e8686dfc6ab9168f352ce5b7a0",
"contentHash": "674969d03256607a3825181a90a1bf3a528e578791e12fb1deec91ffa3d49f16",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07t9010r5iddya89diw3",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00862",
"moleculeId": "yk4lw40u4br4jez9c875uqo5",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "yk4lw40u4br4jez9c875uqo5",
"inchikey": "GAMSNABJTRSYDT-UHFFFAOYSA-N",
"smiles": "O=C(CCCc1c[nH]nn1)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07ta010t5iddeboqowtb",
"routeId": "cmisc07t9010s5iddx1bnb7zt",
"moleculeId": "yk4lw40u4br4jez9c875uqo5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140171403A1;0696;1538836\",\"rsmi\":\"O[C:2](=[O:1])[CH2:3][CH2:4][CH2:5][c:6]1[cH:7][nH:8][n:9][n:10]1.[NH2:11][CH:12]1[CH2:13][CH2:14][N:15]([C:16](=[O:17])[O:18][CH2:19][c:20]2[cH:21][c:22]([Cl:23])[cH:24][c:25]([Cl:26])[cH:27]2)[CH2:28][CH2:29]1>CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.Cl>[O:1]=[C:2]([CH2:3][CH2:4][CH2:5][c:6]1[cH:7][nH:8][n:9][n:10]1)[NH:11][CH:12]1[CH2:13][CH2:14][N:15]([C:16](=[O:17])[O:18][CH2:19][c:20]2[cH:21][c:22]([Cl:23])[cH:24][c:25]([Cl:26])[cH:27]2)[CH2:28][CH2:29]1\"}",
"molecule": {
"id": "yk4lw40u4br4jez9c875uqo5",
"inchikey": "GAMSNABJTRSYDT-UHFFFAOYSA-N",
"smiles": "O=C(CCCc1c[nH]nn1)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1"
},
"children": [
{
"id": "cmisc07ta010u5iddf6kv4h2r",
"routeId": "cmisc07t9010s5iddx1bnb7zt",
"moleculeId": "o3et2jwwjzujv5c51c211dsc",
"parentId": "cmisc07ta010t5iddeboqowtb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140171403A1;0641;1538818\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][CH:2]1[CH2:3][CH2:4][N:5]([C:6](=[O:7])[O:8][CH2:9][c:10]2[cH:11][c:12]([Cl:13])[cH:14][c:15]([Cl:16])[cH:17]2)[CH2:18][CH2:19]1>C1COCCO1.Cl.ClCCl>[NH2:1][CH:2]1[CH2:3][CH2:4][N:5]([C:6](=[O:7])[O:8][CH2:9][c:10]2[cH:11][c:12]([Cl:13])[cH:14][c:15]([Cl:16])[cH:17]2)[CH2:18][CH2:19]1\"}",
"molecule": {
"id": "o3et2jwwjzujv5c51c211dsc",
"inchikey": "XCROTBMOUYYYIP-UHFFFAOYSA-N",
"smiles": "NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1"
},
"children": [
{
"id": "cmisc07ta010w5iddnwm9oelx",
"routeId": "cmisc07t9010s5iddx1bnb7zt",
"moleculeId": "w2obt4f8b2knpadw1arlyhmd",
"parentId": "cmisc07ta010u5iddf6kv4h2r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140171403A1;0639;1538817\",\"rsmi\":\"CN(C)[CH:13]=[O:14].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]1[CH2:10][CH2:11][NH:12][CH2:25][CH2:26]1.[OH:15][CH2:16][c:17]1[cH:18][c:19]([Cl:20])[cH:21][c:22]([Cl:23])[cH:24]1>O=C(n1ccnc1)n1ccnc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]1[CH2:10][CH2:11][N:12]([C:13](=[O:14])[O:15][CH2:16][c:17]2[cH:18][c:19]([Cl:20])[cH:21][c:22]([Cl:23])[cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "w2obt4f8b2knpadw1arlyhmd",
"inchikey": "JLJCYMNNCJEAGG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1"
},
"children": [
{
"id": "cmisc07ta010y5iddw4mot5sh",
"routeId": "cmisc07t9010s5iddx1bnb7zt",
"moleculeId": "sjzuge93wdjjkaam3980ngga",
"parentId": "cmisc07ta010w5iddnwm9oelx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sjzuge93wdjjkaam3980ngga",
"inchikey": "CKXZPVPIDOJLLM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NC1CCNCC1"
},
"children": []
},
{
"id": "cmisc07tb010z5iddpc38e3mr",
"routeId": "cmisc07t9010s5iddx1bnb7zt",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc07ta010w5iddnwm9oelx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisc07tb01105idd852du26w",
"routeId": "cmisc07t9010s5iddx1bnb7zt",
"moleculeId": "sspun9fisuxft11jcjar0xvz",
"parentId": "cmisc07ta010w5iddnwm9oelx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sspun9fisuxft11jcjar0xvz",
"inchikey": "VSNNLLQKDRCKCB-UHFFFAOYSA-N",
"smiles": "OCc1cc(Cl)cc(Cl)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07ta010v5idduim0z3zf",
"routeId": "cmisc07t9010s5iddx1bnb7zt",
"moleculeId": "gi2r35hdloxnblmlht6pdewq",
"parentId": "cmisc07ta010t5iddeboqowtb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140171403A1;0694;1538835\",\"rsmi\":\"c1ccc(C[n:9]2[cH:8][c:7]([CH2:6][CH2:5][CH2:4][C:2](=[O:1])[OH:3])[n:11][n:10]2)cc1>CCO.[Pd]>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][c:7]1[cH:8][nH:9][n:10][n:11]1\"}",
"molecule": {
"id": "gi2r35hdloxnblmlht6pdewq",
"inchikey": "JJYUJRZNPOGWAM-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCc1cnn[nH]1"
},
"children": [
{
"id": "cmisc07ta010x5iddi3u9d411",
"routeId": "cmisc07t9010s5iddx1bnb7zt",
"moleculeId": "jy9rxb15ty2b801wuk9q4qle",
"parentId": "cmisc07ta010v5idduim0z3zf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140171403A1;0692;1538834\",\"rsmi\":\"[N:9]([CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)=[N+:17]=[N-:18].[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][C:7]#[CH:8]>CC(=O)O.CC(=O)O.CC(C)(C)O.CCOC(C)=O.O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.Cl.[Cu+2].[Na+].[Na+]>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][c:7]1[cH:8][n:9]([CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[n:17][n:18]1\"}",
"molecule": {
"id": "jy9rxb15ty2b801wuk9q4qle",
"inchikey": "OAWCYVBOWRJWMA-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCc1cn(Cc2ccccc2)nn1"
},
"children": [
{
"id": "cmisc07tb01115iddtchbkggf",
"routeId": "cmisc07t9010s5iddx1bnb7zt",
"moleculeId": "ezozlm5ouviib2hg50wphztz",
"parentId": "cmisc07ta010x5iddi3u9d411",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ezozlm5ouviib2hg50wphztz",
"inchikey": "VPFMEXRVUOPYRG-UHFFFAOYSA-N",
"smiles": "C#CCCCC(=O)O"
},
"children": []
},
{
"id": "cmisc07tb01125idd1kyei0e5",
"routeId": "cmisc07t9010s5iddx1bnb7zt",
"moleculeId": "brkqb4pg4ktjx59cd6d6e8fc",
"parentId": "cmisc07ta010x5iddi3u9d411",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "brkqb4pg4ktjx59cd6d6e8fc",
"inchikey": "UDLLFLQFQMACJB-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCc1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}