Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCC(C)(CNC(=O)c1c(C)nn2c(OCc3c(F)cccc3Cl)cc(C)cc12)NC(=O)OC(C)(C)C
InChiKey
IEDWBHYMCIJHRG-UHFFFAOYSA-N
Route Content Hash
4d92044bd7a3ea644c98026ac5c548b384a3b652127667517908d2f78062aa65
Route Signature
792b690d409f68ad57dff1621674c7d661cb0c8821c8eae0553dc98f58d40b7e
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": "cmisc087z02ku5iddyxkf2o95",
"signature": "792b690d409f68ad57dff1621674c7d661cb0c8821c8eae0553dc98f58d40b7e",
"contentHash": "4d92044bd7a3ea644c98026ac5c548b384a3b652127667517908d2f78062aa65",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc087z02kt5iddqqwew2l6",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01855",
"moleculeId": "vzjm4idcvuztt97atcazhbk7",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "vzjm4idcvuztt97atcazhbk7",
"inchikey": "IEDWBHYMCIJHRG-UHFFFAOYSA-N",
"smiles": "CCCC(C)(CNC(=O)c1c(C)nn2c(OCc3c(F)cccc3Cl)cc(C)cc12)NC(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc088002kv5iddw0uwd0b2",
"routeId": "cmisc087z02ku5iddyxkf2o95",
"moleculeId": "vzjm4idcvuztt97atcazhbk7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160185775A1;1886;1900377\",\"rsmi\":\"O[C:8](=[O:9])[c:10]1[c:11]2[cH:12][c:13]([CH3:14])[cH:15][c:16]([O:17][CH2:18][c:19]3[c:20]([Cl:21])[cH:22][cH:23][cH:24][c:25]3[F:26])[n:27]2[n:28][c:29]1[CH3:30].[CH3:1][CH2:2][CH2:3][C:4]([CH3:5])([CH2:6][NH2:7])[NH:31][C:32](=[O:33])[O:34][C:35]([CH3:36])([CH3:37])[CH3:38]>C1CCOC1.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.Cl.On1nnc2ccccc21>[CH3:1][CH2:2][CH2:3][C:4]([CH3:5])([CH2:6][NH:7][C:8](=[O:9])[c:10]1[c:11]2[cH:12][c:13]([CH3:14])[cH:15][c:16]([O:17][CH2:18][c:19]3[c:20]([Cl:21])[cH:22][cH:23][cH:24][c:25]3[F:26])[n:27]2[n:28][c:29]1[CH3:30])[NH:31][C:32](=[O:33])[O:34][C:35]([CH3:36])([CH3:37])[CH3:38]\"}",
"molecule": {
"id": "vzjm4idcvuztt97atcazhbk7",
"inchikey": "IEDWBHYMCIJHRG-UHFFFAOYSA-N",
"smiles": "CCCC(C)(CNC(=O)c1c(C)nn2c(OCc3c(F)cccc3Cl)cc(C)cc12)NC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc088002kw5idd09wmr8pj",
"routeId": "cmisc087z02ku5iddyxkf2o95",
"moleculeId": "b044tql1vnso1uvdjrmb4dne",
"parentId": "cmisc088002kv5iddw0uwd0b2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160185775A1;1934;1900390\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][C:4]([CH3:5])([C:6]#[N:7])[NH:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15]>CC(C)(C)O.CO.[Ni]>[CH3:1][CH2:2][CH2:3][C:4]([CH3:5])([CH2:6][NH2:7])[NH:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15]\"}",
"molecule": {
"id": "b044tql1vnso1uvdjrmb4dne",
"inchikey": "UIPGQYPLCLBMBU-UHFFFAOYSA-N",
"smiles": "CCCC(C)(CN)NC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc088102ky5idd4ckovsft",
"routeId": "cmisc087z02ku5iddyxkf2o95",
"moleculeId": "ynnle36f02p9n40ti8osxaxh",
"parentId": "cmisc088002kw5idd09wmr8pj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ynnle36f02p9n40ti8osxaxh",
"inchikey": "KHZGJWSTGQYXAO-UHFFFAOYSA-N",
"smiles": "CCCC(C)(C#N)NC(=O)OC(C)(C)C"
},
"children": []
}
]
},
{
"id": "cmisc088102kx5iddk2jhby9z",
"routeId": "cmisc087z02ku5iddyxkf2o95",
"moleculeId": "adx45keg90y5fsgxjpyvijmq",
"parentId": "cmisc088002kv5iddw0uwd0b2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160185775A1;1883;1900376\",\"rsmi\":\"CC[O:8][C:6]([c:5]1[c:4]2[cH:3][c:2]([CH3:1])[cH:24][c:13]([O:14][CH2:15][c:16]3[c:17]([Cl:18])[cH:19][cH:20][cH:21][c:22]3[F:23])[n:12]2[n:11][c:9]1[CH3:10])=[O:7]>C1COCCO1.CS(C)=O.[Na+].O>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([C:6](=[O:7])[OH:8])[c:9]([CH3:10])[n:11][n:12]2[c:13]([O:14][CH2:15][c:16]2[c:17]([Cl:18])[cH:19][cH:20][cH:21][c:22]2[F:23])[cH:24]1\"}",
"molecule": {
"id": "adx45keg90y5fsgxjpyvijmq",
"inchikey": "KQVSNNHLRPHPRR-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCc2c(F)cccc2Cl)n2nc(C)c(C(=O)O)c2c1"
},
"children": [
{
"id": "cmisc088102kz5idd5fy2pax5",
"routeId": "cmisc087z02ku5iddyxkf2o95",
"moleculeId": "y590ymfb12pb1gwk9roedmxf",
"parentId": "cmisc088102kx5iddk2jhby9z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160185775A1;1879;1900375\",\"rsmi\":\"O[CH2:14][c:15]1[c:16]([Cl:17])[cH:18][cH:19][cH:20][c:21]1[F:22].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[cH:8][c:9]([CH3:10])[cH:11][c:12]([OH:13])[n:23]2[n:24][c:25]1[CH3:26]>C1CCOC1.CC(C)OC(=O)N=NC(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[cH:8][c:9]([CH3:10])[cH:11][c:12]([O:13][CH2:14][c:15]3[c:16]([Cl:17])[cH:18][cH:19][cH:20][c:21]3[F:22])[n:23]2[n:24][c:25]1[CH3:26]\"}",
"molecule": {
"id": "y590ymfb12pb1gwk9roedmxf",
"inchikey": "ZLSFSRGMWRYLJR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nn2c(OCc3c(F)cccc3Cl)cc(C)cc12"
},
"children": [
{
"id": "cmisc088102l05iddaswokdut",
"routeId": "cmisc087z02ku5iddyxkf2o95",
"moleculeId": "e67suwul66ssk332s4fj0g37",
"parentId": "cmisc088102kz5idd5fy2pax5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160185775A1;1356;1900313\",\"rsmi\":\"c1ccc(C[O:13][c:12]2[cH:11][c:9]([CH3:10])[cH:8][c:7]3[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:16]([CH3:17])[n:15][n:14]32)cc1>C1=CCCCC1.CCO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[cH:8][c:9]([CH3:10])[cH:11][c:12]([OH:13])[n:14]2[n:15][c:16]1[CH3:17]\"}",
"molecule": {
"id": "e67suwul66ssk332s4fj0g37",
"inchikey": "VUNIYQYBUJOEGW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nn2c(O)cc(C)cc12"
},
"children": [
{
"id": "cmisc088102l25idd8sd7zxpm",
"routeId": "cmisc087z02ku5iddyxkf2o95",
"moleculeId": "lgwzoanx9vn3k2nfcnpd7jwz",
"parentId": "cmisc088102l05iddaswokdut",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160185775A1;1351;1900312\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:23][CH3:24].[cH:7]1[cH:8][c:9]([CH3:10])[cH:11][c:12]([O:13][CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[n+:21]1[NH2:22]>CN(C)C=O.Cc1cc(C)c(S(=O)(=O)O)c(C)c1.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[cH:8][c:9]([CH3:10])[cH:11][c:12]([O:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[n:21]2[n:22][c:23]1[CH3:24]\"}",
"molecule": {
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"inchikey": "RBQBHSAPCBWXIU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nn2c(OCc3ccccc3)cc(C)cc12"
},
"children": [
{
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"moleculeId": "oh2qp3xg02ygkz181vos4sns",
"parentId": "cmisc088102l25idd8sd7zxpm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oh2qp3xg02ygkz181vos4sns",
"inchikey": "FCJJZKCJURDYNF-UHFFFAOYSA-N",
"smiles": "CC#CC(=O)OCC"
},
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{
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"routeId": "cmisc087z02ku5iddyxkf2o95",
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"parentId": "cmisc088102l25idd8sd7zxpm",
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"reactionHash": null,
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"molecule": {
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"inchikey": "AHBYNNBJXHBKBF-UHFFFAOYSA-N",
"smiles": "Cc1cc[n+](N)c(OCc2ccccc2)c1"
},
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}
]
}
]
},
{
"id": "cmisc088102l15idd0i8osq05",
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"molecule": {
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"smiles": "OCc1c(F)cccc1Cl"
},
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}
]
}
]
}
]
}
}