Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CC)CCNC(=O)c1cc(C)c(C=C2C(=O)Nc3cccc(-c4cccc(Br)c4)c32)[nH]1
InChiKey
CUFCCTHXUAFJLJ-UHFFFAOYSA-N
Route Content Hash
a2199c6788a2ad9758c5c29d6b773ff876a4b659b0f2ecec15a284c9a97231b2
Route Signature
126405beff620df59773166e37a61d926ec914d9887eca955dcda3b208660016
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": "cmisc085102975iddwe0wpfii",
"signature": "126405beff620df59773166e37a61d926ec914d9887eca955dcda3b208660016",
"contentHash": "a2199c6788a2ad9758c5c29d6b773ff876a4b659b0f2ecec15a284c9a97231b2",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc085102965iddjm35pedu",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08090",
"moleculeId": "lcjq8t9mbsxdss4gqr0sfbz8",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "lcjq8t9mbsxdss4gqr0sfbz8",
"inchikey": "CUFCCTHXUAFJLJ-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCNC(=O)c1cc(C)c(C=C2C(=O)Nc3cccc(-c4cccc(Br)c4)c32)[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc085202985idddz0jy8n8",
"routeId": "cmisc085102975iddwe0wpfii",
"moleculeId": "lcjq8t9mbsxdss4gqr0sfbz8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040157909A1;0940;181196\",\"rsmi\":\"O=[CH:16][c:15]1[c:13]([CH3:14])[cH:12][c:11]([C:9]([NH:8][CH2:7][CH2:6][N:3]([CH2:2][CH3:1])[CH2:4][CH3:5])=[O:10])[nH:34]1.[CH2:17]1[C:18](=[O:19])[NH:20][c:21]2[cH:22][cH:23][cH:24][c:25](-[c:26]3[cH:27][c:28]([Br:29])[cH:30][cH:31][cH:32]3)[c:33]21>C1CCNCC1.CCO>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][NH:8][C:9](=[O:10])[c:11]1[cH:12][c:13]([CH3:14])[c:15]([CH:16]=[C:17]2[C:18](=[O:19])[NH:20][c:21]3[cH:22][cH:23][cH:24][c:25](-[c:26]4[cH:27][c:28]([Br:29])[cH:30][cH:31][cH:32]4)[c:33]32)[nH:34]1\"}",
"molecule": {
"id": "lcjq8t9mbsxdss4gqr0sfbz8",
"inchikey": "CUFCCTHXUAFJLJ-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCNC(=O)c1cc(C)c(C=C2C(=O)Nc3cccc(-c4cccc(Br)c4)c32)[nH]1"
},
"children": [
{
"id": "cmisc085202995iddg77mdpgl",
"routeId": "cmisc085102975iddwe0wpfii",
"moleculeId": "q24srsw02dgoyl23pn9pahkw",
"parentId": "cmisc085202985idddz0jy8n8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040157909A1;0529;181098\",\"rsmi\":\"O[C:9](=[O:10])[c:11]1[cH:12][c:13]([CH3:14])[c:15]([CH:16]=[O:17])[nH:18]1.[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][NH2:8]>CN(C)C=O.CN(C)CCCN=C=N.Cl.On1nnc2ccccc21>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][NH:8][C:9](=[O:10])[c:11]1[cH:12][c:13]([CH3:14])[c:15]([CH:16]=[O:17])[nH:18]1\"}",
"molecule": {
"id": "q24srsw02dgoyl23pn9pahkw",
"inchikey": "TYWPZTNLGFVYBD-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCNC(=O)c1cc(C)c(C=O)[nH]1"
},
"children": [
{
"id": "cmisc0852029b5iddayg368bm",
"routeId": "cmisc085102975iddwe0wpfii",
"moleculeId": "p6nx3fr3a8clrdtfkviiynau",
"parentId": "cmisc085202995iddg77mdpgl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p6nx3fr3a8clrdtfkviiynau",
"inchikey": "UDGSVBYJWHOHNN-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCN"
},
"children": []
},
{
"id": "cmisc0852029c5iddnp6wet15",
"routeId": "cmisc085102975iddwe0wpfii",
"moleculeId": "fscbyb4rb5xmmhh0k7a2uzbi",
"parentId": "cmisc085202995iddg77mdpgl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040157909A1;0525;181097\",\"rsmi\":\"CC[O:10][C:8]([c:7]1[nH:6][c:3]([CH:4]=[O:5])[c:2]([CH3:1])[cH:11]1)=[O:9]>CCO.O.[K+].O>[CH3:1][c:2]1[c:3]([CH:4]=[O:5])[nH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11]1\"}",
"molecule": {
"id": "fscbyb4rb5xmmhh0k7a2uzbi",
"inchikey": "KSDGAOCOGSTQKI-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)O)[nH]c1C=O"
},
"children": [
{
"id": "cmisc0852029f5iddy39w7fsp",
"routeId": "cmisc085102975iddwe0wpfii",
"moleculeId": "v9p1tj567sq3rtc6kciz0300",
"parentId": "cmisc0852029c5iddnp6wet15",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040157909A1;0521;181096\",\"rsmi\":\"CN(C)[CH:11]=[O:12].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([CH3:9])[cH:10][nH:13]1>O.O=P(Cl)(Cl)Cl.[Na+].O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([CH3:9])[c:10]([CH:11]=[O:12])[nH:13]1\"}",
"molecule": {
"id": "v9p1tj567sq3rtc6kciz0300",
"inchikey": "JGRYFRGKFUAPLI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C)c(C=O)[nH]1"
},
"children": [
{
"id": "cmisc0853029g5idddjf3weg5",
"routeId": "cmisc085102975iddwe0wpfii",
"moleculeId": "ys7rxly1d7ztvtyb2s8k4z0z",
"parentId": "cmisc0852029f5iddy39w7fsp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ys7rxly1d7ztvtyb2s8k4z0z",
"inchikey": "RWFKYBVNHRKZSN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C)c[nH]1"
},
"children": []
},
{
"id": "cmisc0853029h5iddbolae8rs",
"routeId": "cmisc085102975iddwe0wpfii",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc0852029f5iddy39w7fsp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0852029a5iddubag1b52",
"routeId": "cmisc085102975iddwe0wpfii",
"moleculeId": "fdla9curiyr6kgl5l58axpwr",
"parentId": "cmisc085202985idddz0jy8n8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040157909A1;0368;181060\",\"rsmi\":\"CC[OH:1].[cH:2]1[cH:3][c:4]2[c:5](-[c:6]3[cH:7][c:8]([Br:9])[cH:10][cH:11][cH:12]3)[cH:13][cH:14][cH:15][c:16]2[nH:17]1>CC(=O)O.CC(=O)O.CC(C)(C)O.Br.Br.Br.[Zn].c1ccncc1.c1ccncc1.c1ccncc1>[O:1]=[C:2]1[CH2:3][c:4]2[c:5](-[c:6]3[cH:7][c:8]([Br:9])[cH:10][cH:11][cH:12]3)[cH:13][cH:14][cH:15][c:16]2[NH:17]1\"}",
"molecule": {
"id": "fdla9curiyr6kgl5l58axpwr",
"inchikey": "DCLFZBRYMCZEPN-UHFFFAOYSA-N",
"smiles": "O=C1Cc2c(cccc2-c2cccc(Br)c2)N1"
},
"children": [
{
"id": "cmisc0852029d5idd6xv64w2m",
"routeId": "cmisc085102975iddwe0wpfii",
"moleculeId": "p0dpptycb3cqyzp92edk0zrb",
"parentId": "cmisc0852029a5iddubag1b52",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p0dpptycb3cqyzp92edk0zrb",
"inchikey": "LTPXRIFSVDVWJO-UHFFFAOYSA-N",
"smiles": "Brc1cccc(-c2cccc3[nH]ccc23)c1"
},
"children": []
},
{
"id": "cmisc0852029e5iddyl9a2jv1",
"routeId": "cmisc085102975iddwe0wpfii",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc0852029a5iddubag1b52",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
}
]
}
]
}
}