Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(N)=O)c(F)c3)c2)c(C)c1
InChiKey
DMUAQUAYQJNFRU-UHFFFAOYSA-N
Route Content Hash
943354d90d2c0dc281a3d44e2efc293f84d9f12f3271fb5f230f3489ee123895
Route Signature
9197618d78c632fbe13652ab629dc6a7719935c58e045802aa2ff0de91d3d8ec
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzx0v01bqzfddbeiyr3d7",
"signature": "9197618d78c632fbe13652ab629dc6a7719935c58e045802aa2ff0de91d3d8ec",
"contentHash": "943354d90d2c0dc281a3d44e2efc293f84d9f12f3271fb5f230f3489ee123895",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzx0v01bpzfdd4tdiwzcr",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-00080",
"moleculeId": "fjjjq845h0ae3m0dwl0mp0v8",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "fjjjq845h0ae3m0dwl0mp0v8",
"inchikey": "DMUAQUAYQJNFRU-UHFFFAOYSA-N",
"smiles": "CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(N)=O)c(F)c3)c2)c(C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx0w01brzfddy1gj6rab",
"routeId": "cmisbzx0v01bqzfddbeiyr3d7",
"moleculeId": "fjjjq845h0ae3m0dwl0mp0v8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269220A1;1278;627950\",\"rsmi\":\"O[C:24]([CH2:23][CH2:22][c:21]1[c:19]([F:20])[cH:18][c:17]([NH:16][CH2:15][c:14]2[cH:13][c:12](-[c:11]3[c:9]([CH3:10])[cH:8][c:7]([O:6][CH2:5][CH2:4][O:3][CH2:2][CH3:1])[cH:34][c:32]3[CH3:33])[cH:31][cH:30][cH:29]2)[cH:28][cH:27]1)=[O:26].[NH3:25]>C1CCC2=NCCCN2CC1.CC#N.CCN(CC)CC.CCN=C=NCCCN.CO.Cl.O=C(O)O.On1nnc2ccccc21.[Na+]>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH3:10])[c:11](-[c:12]2[cH:13][c:14]([CH2:15][NH:16][c:17]3[cH:18][c:19]([F:20])[c:21]([CH2:22][CH2:23][C:24]([NH2:25])=[O:26])[cH:27][cH:28]3)[cH:29][cH:30][cH:31]2)[c:32]([CH3:33])[cH:34]1\"}",
"molecule": {
"id": "fjjjq845h0ae3m0dwl0mp0v8",
"inchikey": "DMUAQUAYQJNFRU-UHFFFAOYSA-N",
"smiles": "CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(N)=O)c(F)c3)c2)c(C)c1"
},
"children": [
{
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"parentId": "cmisbzx0w01brzfddy1gj6rab",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269220A1;1122;627936\",\"rsmi\":\"CC[O:26][C:24]([CH2:23][CH2:22][c:21]1[c:19]([F:20])[cH:18][c:17]([NH:16][CH2:15][c:14]2[cH:13][c:12](-[c:11]3[c:9]([CH3:10])[cH:8][c:7]([O:6][CH2:5][CH2:4][O:3][CH2:2][CH3:1])[cH:34][c:32]3[CH3:33])[cH:31][cH:30][cH:29]2)[cH:28][cH:27]1)=[O:25]>C1CCOC1.CCO.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+].O>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH3:10])[c:11](-[c:12]2[cH:13][c:14]([CH2:15][NH:16][c:17]3[cH:18][c:19]([F:20])[c:21]([CH2:22][CH2:23][C:24](=[O:25])[OH:26])[cH:27][cH:28]3)[cH:29][cH:30][cH:31]2)[c:32]([CH3:33])[cH:34]1\"}",
"molecule": {
"id": "q2i1mp214sdc56u6ww08t5jg",
"inchikey": "BYYWXHGQMZFTEF-UHFFFAOYSA-N",
"smiles": "CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1"
},
"children": [
{
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"moleculeId": "m6t350be4f2xl4rdrynpd5z9",
"parentId": "cmisbzx0w01bszfddc1p7ydpd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269220A1;1119;627935\",\"rsmi\":\"O=[CH:15][c:14]1[cH:13][c:12](-[c:11]2[c:9]([CH3:10])[cH:8][c:7]([O:6][CH2:5][CH2:4][O:3][CH2:2][CH3:1])[cH:36][c:34]2[CH3:35])[cH:33][cH:32][cH:31]1.[NH2:16][c:17]1[cH:18][c:19]([F:20])[c:21]([CH2:22][CH2:23][C:24](=[O:25])[O:26][CH2:27][CH3:28])[cH:29][cH:30]1>Cc1ccccc1>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH3:10])[c:11](-[c:12]2[cH:13][c:14]([CH2:15][NH:16][c:17]3[cH:18][c:19]([F:20])[c:21]([CH2:22][CH2:23][C:24](=[O:25])[O:26][CH2:27][CH3:28])[cH:29][cH:30]3)[cH:31][cH:32][cH:33]2)[c:34]([CH3:35])[cH:36]1\"}",
"molecule": {
"id": "m6t350be4f2xl4rdrynpd5z9",
"inchikey": "BRYPZXPHHHMLFX-UHFFFAOYSA-N",
"smiles": "CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)OCC)c(F)c3)c2)c(C)c1"
},
"children": [
{
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"moleculeId": "aktlv6wbi833ko5npnlw0ty9",
"parentId": "cmisbzx0w01buzfdd5jf88arz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269220A1;0451;627815\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])/[CH:6]=[CH:7]/[c:8]1[c:9]([F:10])[cH:11][c:12]([NH2:13])[cH:14][cH:15]1>C.CCO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[c:9]([F:10])[cH:11][c:12]([NH2:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "aktlv6wbi833ko5npnlw0ty9",
"inchikey": "BAYWUAWGVDHBDA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1ccc(N)cc1F"
},
"children": [
{
"id": "cmisbzx0x01bxzfdd0xz4issj",
"routeId": "cmisbzx0v01bqzfddbeiyr3d7",
"moleculeId": "l5kbnqnhoerkn0hbvi9hkben",
"parentId": "cmisbzx0w01bvzfddcbz5zmsx",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20080269220A1;0448;627814\",\"rsmi\":\"Br[c:8]1[c:9]([F:10])[cH:11][c:12]([NH2:13])[cH:14][cH:15]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH2:7]>CC(=O)O.CC(=O)O.CCN(C(C)C)C(C)C.CN(C)C=O.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.[Pd+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])/[CH:6]=[CH:7]/[c:8]1[c:9]([F:10])[cH:11][c:12]([NH2:13])[cH:14][cH:15]1\"}",
"molecule": {
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"inchikey": "KCINNDBBSQBCEG-GQCTYLIASA-N",
"smiles": "CCOC(=O)/C=C/c1ccc(N)cc1F"
},
"children": [
{
"id": "cmisbzx0x01c0zfddx5a6s86g",
"routeId": "cmisbzx0v01bqzfddbeiyr3d7",
"moleculeId": "nsm9s2vvgkrft389mm54nvi2",
"parentId": "cmisbzx0x01bxzfdd0xz4issj",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "JIGUQPWFLRLWPJ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)OCC"
},
"children": []
},
{
"id": "cmisbzx0x01c1zfddoibesurm",
"routeId": "cmisbzx0v01bqzfddbeiyr3d7",
"moleculeId": "irqukhrxaaxwxhmajptwmg7w",
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"molecule": {
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"smiles": "Nc1ccc(Br)c(F)c1"
},
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}
]
}
]
},
{
"id": "cmisbzx0x01bwzfddl3efxxgk",
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"moleculeId": "s8txyr86blk0j190qucozbz3",
"parentId": "cmisbzx0w01buzfdd5jf88arz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269220A1;0442;627812\",\"rsmi\":\"Cl[CH2:5][CH2:4][O:3][CH2:2][CH3:1].[OH:6][c:7]1[cH:8][c:9]([CH3:10])[c:11](-[c:12]2[cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18][cH:19]2)[c:20]([CH3:21])[cH:22]1>CN(C)C=O.O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH3:10])[c:11](-[c:12]2[cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18][cH:19]2)[c:20]([CH3:21])[cH:22]1\"}",
"molecule": {
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"inchikey": "CVMSOOLBCASESX-UHFFFAOYSA-N",
"smiles": "CCOCCOc1cc(C)c(-c2cccc(C=O)c2)c(C)c1"
},
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{
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{
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"metadata": "{\"ID\":\"US20080269220A1;0427;627810\",\"rsmi\":\"Br[c:9]1[c:2]([CH3:1])[cH:3][c:4]([OH:5])[cH:6][c:7]1[CH3:8].OB(O)[c:10]1[cH:11][c:12]([CH:13]=[O:14])[cH:15][cH:16][cH:17]1>CCO.CCOC(C)=O.Cc1ccccc1.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][c:4]([OH:5])[cH:6][c:7]([CH3:8])[c:9]1-[c:10]1[cH:11][c:12]([CH:13]=[O:14])[cH:15][cH:16][cH:17]1\"}",
"molecule": {
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"smiles": "Cc1cc(O)cc(C)c1-c1cccc(C=O)c1"
},
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{
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"molecule": {
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{
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{
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"molecule": {
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"smiles": "N"
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}
}