Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NC[C@@H]1CC[C@@H](COc2ccccc2)OC1)c1ccc(O)cc1
InChiKey
IIFYDCPQKZPCHY-KXBFYZLASA-N
Route Signature
bd9f99e646d1d4fb1c91acc32dd4d82bd4e2b93bdc5c519df7932b4bb22acff2
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ca3480346de54ae41cbf89b1",
"signature": "bd9f99e646d1d4fb1c91acc32dd4d82bd4e2b93bdc5c519df7932b4bb22acff2",
"contentHash": "ec114bc30b879b74bb02fa70be13aa96da54c567639a6ce6cac9a7f1951f94da",
"length": 9,
"isConvergent": false
},
"target": {
"id": "sa_1e4bbc2f936b6082849164d5",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-157/190",
"moleculeId": "sa_2bdbf443370ee3a962049651",
"smiles": "O=C(NC[C@@H]1CC[C@@H](COc2ccccc2)OC1)c1ccc(O)cc1",
"routeLength": 9,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_2bdbf443370ee3a962049651",
"inchikey": "IIFYDCPQKZPCHY-KXBFYZLASA-N",
"smiles": "O=C(NC[C@@H]1CC[C@@H](COc2ccccc2)OC1)c1ccc(O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19996",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_2bdbf443370ee3a962049651",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2bdbf443370ee3a962049651",
"inchikey": "IIFYDCPQKZPCHY-KXBFYZLASA-N",
"smiles": "O=C(NC[C@@H]1CC[C@@H](COc2ccccc2)OC1)c1ccc(O)cc1"
},
"smiles": "O=C(NC[C@@H]1CC[C@@H](COc2ccccc2)OC1)c1ccc(O)cc1",
"reactionStepId": "sa_071a638268acf974956e34f5",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_071a638268acf974956e34f5",
"reactionHash": "6b0f329b1f0cd527ea5dc3fd0edf38fba82605509971cc374c376e164f1be305"
},
"children": [
{
"id": "19997",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_caf42446a76f4783346a13f2",
"parentId": "19996",
"isLeaf": true,
"molecule": {
"id": "sa_caf42446a76f4783346a13f2",
"inchikey": "FJKROLUGYXJWQN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(O)cc1"
},
"smiles": "O=C(O)c1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19998",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_23ed0cbdc441b0c17baa2941",
"parentId": "19996",
"isLeaf": false,
"molecule": {
"id": "sa_23ed0cbdc441b0c17baa2941",
"inchikey": "KCBYMILXUKIHQJ-UHFFFAOYSA-N",
"smiles": "NCC1CCC(COc2ccccc2)OC1"
},
"smiles": "NCC1CCC(COc2ccccc2)OC1",
"reactionStepId": "sa_7790260124634860f21b4359",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7790260124634860f21b4359",
"reactionHash": "7e484a0cc805cd6518bfc48f693f6c548b636690364431f784f2bf28273c67b1"
},
"children": [
{
"id": "19999",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_f7b4e6c481cd03d486c4334f",
"parentId": "19998",
"isLeaf": false,
"molecule": {
"id": "sa_f7b4e6c481cd03d486c4334f",
"inchikey": "AFPQJRMEQODAIC-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCC1CCC(COc2ccccc2)OC1"
},
"smiles": "[N-]=[N+]=NCC1CCC(COc2ccccc2)OC1",
"reactionStepId": "sa_9f14058394a7ab677a9769f7",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_9f14058394a7ab677a9769f7",
"reactionHash": "cd2968033d7684305f6d8670473bab22d4b7334194c47a6a7ded0852ec712529"
},
"children": [
{
"id": "20000",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_50a8f83dd89c267fbada1205",
"parentId": "19999",
"isLeaf": true,
"molecule": {
"id": "sa_50a8f83dd89c267fbada1205",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"smiles": "[N-]=[N+]=[N-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20001",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_1a641c89f0eb2eb4b49de0f7",
"parentId": "19999",
"isLeaf": false,
"molecule": {
"id": "sa_1a641c89f0eb2eb4b49de0f7",
"inchikey": "OXBWAEHHBGJUJK-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCC1CCC(COc2ccccc2)OC1"
},
"smiles": "CS(=O)(=O)OCC1CCC(COc2ccccc2)OC1",
"reactionStepId": "sa_c6ea1997c335ce069405f499",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c6ea1997c335ce069405f499",
"reactionHash": "929c110135b267b21516b4e19b2985d229150986128f78a37bd37fa01abeffde"
},
"children": [
{
"id": "20002",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "20001",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20003",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_d7d474e6d401fa1a68909961",
"parentId": "20001",
"isLeaf": false,
"molecule": {
"id": "sa_d7d474e6d401fa1a68909961",
"inchikey": "XENVBNFRGCMQQQ-UHFFFAOYSA-N",
"smiles": "OCC1CCC(COc2ccccc2)OC1"
},
"smiles": "OCC1CCC(COc2ccccc2)OC1",
"reactionStepId": "sa_cc7ee048da2a9e98f2748360",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_cc7ee048da2a9e98f2748360",
"reactionHash": "0d358210a75a16b042c74563317420865b94626c40cc7fe73467279b8c8c62a2"
},
"children": [
{
"id": "20004",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_deacbbb70e32d41cea376a4a",
"parentId": "20003",
"isLeaf": false,
"molecule": {
"id": "sa_deacbbb70e32d41cea376a4a",
"inchikey": "XCWYEVYJCLKSPZ-UHFFFAOYSA-N",
"smiles": "c1ccc(COCC2CCC(COc3ccccc3)OC2)cc1"
},
"smiles": "c1ccc(COCC2CCC(COc3ccccc3)OC2)cc1",
"reactionStepId": "sa_24b44a3367e554acd1db8b48",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_24b44a3367e554acd1db8b48",
"reactionHash": "5300e4a613a8833427c2bf8443603a036b36dbeca280256448273798b829195b"
},
"children": [
{
"id": "20005",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_2a52b4c246b479e8e6f1627e",
"parentId": "20004",
"isLeaf": true,
"molecule": {
"id": "sa_2a52b4c246b479e8e6f1627e",
"inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1"
},
"smiles": "Oc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20006",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_24af7766c646ff4259e32fab",
"parentId": "20004",
"isLeaf": false,
"molecule": {
"id": "sa_24af7766c646ff4259e32fab",
"inchikey": "RVIRDEQEKMBVQT-UHFFFAOYSA-N",
"smiles": "OCC1CCC(COCc2ccccc2)CO1"
},
"smiles": "OCC1CCC(COCc2ccccc2)CO1",
"reactionStepId": "sa_5a7fab1d7e1a2560097c2dd0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5a7fab1d7e1a2560097c2dd0",
"reactionHash": "1ec5b9054981200a4f7d6b31304bcf5840721d5b1203b5d85a687708497584d7"
},
"children": [
{
"id": "20007",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_ce268b78f81051c0048be958",
"parentId": "20006",
"isLeaf": false,
"molecule": {
"id": "sa_ce268b78f81051c0048be958",
"inchikey": "ANKDIXCMXHVIHQ-UHFFFAOYSA-N",
"smiles": "OCC(CCC1CO1)COCc1ccccc1"
},
"smiles": "OCC(CCC1CO1)COCc1ccccc1",
"reactionStepId": "sa_44bc3ce19bf1c8b037f0d0e8",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_44bc3ce19bf1c8b037f0d0e8",
"reactionHash": "538a765024fde477cfd8d0c9dc097a49ca9c51f60d8448006640f3d6f640f64d"
},
"children": [
{
"id": "20008",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_b4efe297f36a4a11b5a59023",
"parentId": "20007",
"isLeaf": true,
"molecule": {
"id": "sa_b4efe297f36a4a11b5a59023",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-M",
"smiles": "O=C([O-])O"
},
"smiles": "O=C([O-])O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20009",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_3c12f3439fead78d7f45f7b6",
"parentId": "20007",
"isLeaf": false,
"molecule": {
"id": "sa_3c12f3439fead78d7f45f7b6",
"inchikey": "IHYXXNLPJJPJPN-UHFFFAOYSA-N",
"smiles": "C=CCCC(CO)COCc1ccccc1"
},
"smiles": "C=CCCC(CO)COCc1ccccc1",
"reactionStepId": "sa_4bc1da4abb21dcc1e8121cd4",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4bc1da4abb21dcc1e8121cd4",
"reactionHash": "ab95cf0bd7e61e0ee973244c4794e448974447885ce50c0f9c4aa605528da990"
},
"children": [
{
"id": "20010",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_4ff2e4de9d80150de333c065",
"parentId": "20009",
"isLeaf": true,
"molecule": {
"id": "sa_4ff2e4de9d80150de333c065",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"smiles": "BrCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20011",
"routeId": "sa_ca3480346de54ae41cbf89b1",
"moleculeId": "sa_fbb34f75d43e46dba2fcab06",
"parentId": "20009",
"isLeaf": true,
"molecule": {
"id": "sa_fbb34f75d43e46dba2fcab06",
"inchikey": "DCHNIFBEMXMKKG-UHFFFAOYSA-N",
"smiles": "C=CCCC(CO)CO"
},
"smiles": "C=CCCC(CO)CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
]
}
]
}
]
}
}