Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-c2ccc3c(c2)c(-c2cccc(C(C)=O)c2)c(C(=O)O)n3Cc2cccc(C(F)(F)F)c2)cc1
InChiKey
TVSIQZVXDVQAHT-UHFFFAOYSA-N
Route Content Hash
22f4427c63812a77050ae7e27536de20f00b08b5362913a1055c3a1a4bf4bbfc
Route Signature
f54016e4f939095d532d454537d4178fbcf1cd525ceecabe19e8f85b2a187e7c
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": "cmisc00dm02rl19dd8wef391u",
"signature": "f54016e4f939095d532d454537d4178fbcf1cd525ceecabe19e8f85b2a187e7c",
"contentHash": "22f4427c63812a77050ae7e27536de20f00b08b5362913a1055c3a1a4bf4bbfc",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00dl02rk19ddpd4w9yyu",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01319",
"moleculeId": "e2hez9mcwwh2y96s6u7wbzo4",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "e2hez9mcwwh2y96s6u7wbzo4",
"inchikey": "TVSIQZVXDVQAHT-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccc3c(c2)c(-c2cccc(C(C)=O)c2)c(C(=O)O)n3Cc2cccc(C(F)(F)F)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00dm02rm19ddog0050m1",
"routeId": "cmisc00dm02rl19dd8wef391u",
"moleculeId": "e2hez9mcwwh2y96s6u7wbzo4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060160879A1;0205;369852\",\"rsmi\":\"CC[O:26][C:24]([c:23]1[c:13](-[c:14]2[cH:15][c:16]([C:17]([CH3:18])=[O:19])[cH:20][cH:21][cH:22]2)[c:11]2[c:10]([cH:9][cH:8][c:7](-[c:6]3[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:40][cH:39]3)[cH:12]2)[n:27]1[CH2:28][c:29]1[cH:30][c:31]([C:32]([F:33])([F:34])[F:35])[cH:36][cH:37][cH:38]1)=[O:25]>CC#N.Cl.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]3[c:11]([cH:12]2)[c:13](-[c:14]2[cH:15][c:16]([C:17]([CH3:18])=[O:19])[cH:20][cH:21][cH:22]2)[c:23]([C:24](=[O:25])[OH:26])[n:27]3[CH2:28][c:29]2[cH:30][c:31]([C:32]([F:33])([F:34])[F:35])[cH:36][cH:37][cH:38]2)[cH:39][cH:40]1\"}",
"molecule": {
"id": "e2hez9mcwwh2y96s6u7wbzo4",
"inchikey": "TVSIQZVXDVQAHT-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccc3c(c2)c(-c2cccc(C(C)=O)c2)c(C(=O)O)n3Cc2cccc(C(F)(F)F)c2)cc1"
},
"children": [
{
"id": "cmisc00dm02rn19ddobqmvogn",
"routeId": "cmisc00dm02rl19dd8wef391u",
"moleculeId": "f8pxvros8cvxbnfwq6w4e12z",
"parentId": "cmisc00dm02rm19ddog0050m1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060160879A1;0204;369851\",\"rsmi\":\"I[c:7]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:31]([CH2:32][c:33]2[cH:34][c:35]([C:36]([F:37])([F:38])[F:39])[cH:40][cH:41][cH:42]2)[c:30]2[c:17]1[cH:18][c:19](-[c:20]1[cH:21][cH:22][c:23]([O:24][CH3:25])[cH:26][cH:27]1)[cH:28][cH:29]2.OB(O)[c:8]1[cH:9][c:10]([C:11]([CH3:12])=[O:13])[cH:14][cH:15][cH:16]1>CCO.COCCOC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([C:11]([CH3:12])=[O:13])[cH:14][cH:15][cH:16]2)[c:17]2[cH:18][c:19](-[c:20]3[cH:21][cH:22][c:23]([O:24][CH3:25])[cH:26][cH:27]3)[cH:28][cH:29][c:30]2[n:31]1[CH2:32][c:33]1[cH:34][c:35]([C:36]([F:37])([F:38])[F:39])[cH:40][cH:41][cH:42]1\"}",
"molecule": {
"id": "f8pxvros8cvxbnfwq6w4e12z",
"inchikey": "DOOAXOXZSHNESH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(-c2cccc(C(C)=O)c2)c2cc(-c3ccc(OC)cc3)ccc2n1Cc1cccc(C(F)(F)F)c1"
},
"children": [
{
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"routeId": "cmisc00dm02rl19dd8wef391u",
"moleculeId": "nqwzp8c51xucd1t7e8g8pmqf",
"parentId": "cmisc00dm02rn19ddobqmvogn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nqwzp8c51xucd1t7e8g8pmqf",
"inchikey": "SJGGDZCTGBKBCK-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cccc(B(O)O)c1"
},
"children": []
},
{
"id": "cmisc00dn02rp19ddokzezbbr",
"routeId": "cmisc00dm02rl19dd8wef391u",
"moleculeId": "s947pz89x3hcdjjtczantiqr",
"parentId": "cmisc00dm02rn19ddobqmvogn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060160879A1;0203;369850\",\"rsmi\":\"Br[CH2:24][c:25]1[cH:26][c:27]([C:28]([F:29])([F:30])[F:31])[cH:32][cH:33][cH:34]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([I:8])[c:9]2[cH:10][c:11](-[c:12]3[cH:13][cH:14][c:15]([O:16][CH3:17])[cH:18][cH:19]3)[cH:20][cH:21][c:22]2[nH:23]1>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([I:8])[c:9]2[cH:10][c:11](-[c:12]3[cH:13][cH:14][c:15]([O:16][CH3:17])[cH:18][cH:19]3)[cH:20][cH:21][c:22]2[n:23]1[CH2:24][c:25]1[cH:26][c:27]([C:28]([F:29])([F:30])[F:31])[cH:32][cH:33][cH:34]1\"}",
"molecule": {
"id": "s947pz89x3hcdjjtczantiqr",
"inchikey": "KAYUMCADNPJCLA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(I)c2cc(-c3ccc(OC)cc3)ccc2n1Cc1cccc(C(F)(F)F)c1"
},
"children": [
{
"id": "cmisc00dn02rq19ddbh1d7ois",
"routeId": "cmisc00dm02rl19dd8wef391u",
"moleculeId": "ty3ad5il5xpfbz017dkc7des",
"parentId": "cmisc00dn02rp19ddokzezbbr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060160879A1;0202;369849\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:9]2[cH:10][c:11](-[c:12]3[cH:13][cH:14][c:15]([O:16][CH3:17])[cH:18][cH:19]3)[cH:20][cH:21][c:22]2[nH:23]1.[IH:8]>CC(C)=O.O=C1CCC(=O)N1Cl.O=S(O)(O)=S.[Na+].[Na+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([I:8])[c:9]2[cH:10][c:11](-[c:12]3[cH:13][cH:14][c:15]([O:16][CH3:17])[cH:18][cH:19]3)[cH:20][cH:21][c:22]2[nH:23]1\"}",
"molecule": {
"id": "ty3ad5il5xpfbz017dkc7des",
"inchikey": "KKSUDIBBELZPSF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1[nH]c2ccc(-c3ccc(OC)cc3)cc2c1I"
},
"children": [
{
"id": "cmisc00dn02rs19ddhwqhdv8s",
"routeId": "cmisc00dm02rl19dd8wef391u",
"moleculeId": "u6rhwv5bg8jdcgav6fxn0r5k",
"parentId": "cmisc00dn02rq19ddbh1d7ois",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060160879A1;0201;369848\",\"rsmi\":\"Br[c:10]1[cH:9][c:8]2[cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[nH:22][c:21]2[cH:20][cH:19]1.OB(O)[c:11]1[cH:12][cH:13][c:14]([O:15][CH3:16])[cH:17][cH:18]1>CC(=O)O.CC(=O)O.CC(C)(C)P(c1ccccc1-c1ccccc1)C(C)(C)C.Cc1ccccc1.O=P(O)(O)O.[K+].[K+].[K+].[Pd+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14]([O:15][CH3:16])[cH:17][cH:18]3)[cH:19][cH:20][c:21]2[nH:22]1\"}",
"molecule": {
"id": "u6rhwv5bg8jdcgav6fxn0r5k",
"inchikey": "VGOZQRTVFUGCLC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2cc(-c3ccc(OC)cc3)ccc2[nH]1"
},
"children": [
{
"id": "cmisc00dn02ru19ddvc7b25u3",
"routeId": "cmisc00dm02rl19dd8wef391u",
"moleculeId": "zzz1apvf29obeotd8oywub2n",
"parentId": "cmisc00dn02rs19ddhwqhdv8s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "LWRLKENDQISGEU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2cc(Br)ccc2[nH]1"
},
"children": []
},
{
"id": "cmisc00dn02rv19ddsxqleamk",
"routeId": "cmisc00dm02rl19dd8wef391u",
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"parentId": "cmisc00dn02rs19ddhwqhdv8s",
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"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "VOAAEKKFGLPLLU-UHFFFAOYSA-N",
"smiles": "COc1ccc(B(O)O)cc1"
},
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}
]
},
{
"id": "cmisc00dn02rt19ddtw0yb5gt",
"routeId": "cmisc00dm02rl19dd8wef391u",
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"isLeaf": true,
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"molecule": {
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"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
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}
]
},
{
"id": "cmisc00dn02rr19dd6i0s2b8d",
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"moleculeId": "di32lqeqmscmeskfwac8191j",
"parentId": "cmisc00dn02rp19ddokzezbbr",
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"molecule": {
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"smiles": "FC(F)(F)c1cccc(CBr)c1"
},
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}
]
}
]
}
]
}
}