Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc23)[C@@H]1CO
InChiKey
SOIJPGDNIWUEQU-KGLIPLIRSA-N
Route Signature
bd6b0dae17a3dae43f657baaefa583f65d109ce49ff3b42159e463f94ff9d745
Synthesis route with 6 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsyt00k3xvdd5rjnkmor",
"signature": "bd6b0dae17a3dae43f657baaefa583f65d109ce49ff3b42159e463f94ff9d745",
"length": 6,
"isConvergent": true
},
"target": {
"id": "cmisbzsyt00k2xvddsv0araj8",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-047/190",
"moleculeId": "wzs3tno7kbumkika8haynhdb",
"routeLength": 6,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "wzs3tno7kbumkika8haynhdb",
"inchikey": "SOIJPGDNIWUEQU-KGLIPLIRSA-N",
"smiles": "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc23)[C@@H]1CO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsyu00k4xvddfc31e4i4",
"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "wzs3tno7kbumkika8haynhdb",
"parentId": null,
"reactionStepId": "r0xu70mt89acc34rx2mmosbx",
"isLeaf": false,
"molecule": {
"id": "wzs3tno7kbumkika8haynhdb",
"inchikey": "SOIJPGDNIWUEQU-KGLIPLIRSA-N",
"smiles": "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc23)[C@@H]1CO"
},
"reactionStep": {
"id": "r0xu70mt89acc34rx2mmosbx",
"reactionHash": "eae5c0c8f42aad0f5f329de750f5ce1e209d47c3f06aacd9971e3eb759519d56",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsyu00k5xvddnkr9zg2w",
"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "hdnxyoach7mv36rpu104onja",
"parentId": "cmisbzsyu00k4xvddfc31e4i4",
"reactionStepId": "a1dbd0tzapbismjijcvxpdzh",
"isLeaf": false,
"molecule": {
"id": "hdnxyoach7mv36rpu104onja",
"inchikey": "YMQPSSGYWXIJPA-CVEARBPZSA-N",
"smiles": "COc1cc(OC)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1[C@@H]1CCN(C)[C@H]1CO"
},
"reactionStep": {
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"reactionHash": "c282f07abeb61836a05af966f98aaf12d53706c721c625ae0b6c7a611cd0ddce",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsyu00k6xvddcxzx52g6",
"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "e5g0bm1gkt1pijaclzq3e5mo",
"parentId": "cmisbzsyu00k5xvddnkr9zg2w",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "e5g0bm1gkt1pijaclzq3e5mo",
"inchikey": "VAZWXPJOOFSNLB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C(F)(F)F)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsyv00k7xvddqbilegqm",
"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "lek2y5eqc1sun4z21xdd2kc0",
"parentId": "cmisbzsyu00k5xvddnkr9zg2w",
"reactionStepId": "m28uwyzkw7ecjc93fh8xzknf",
"isLeaf": false,
"molecule": {
"id": "lek2y5eqc1sun4z21xdd2kc0",
"inchikey": "JJSDPGSJXCYILH-MNOVXSKESA-N",
"smiles": "COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1C(C)=O"
},
"reactionStep": {
"id": "m28uwyzkw7ecjc93fh8xzknf",
"reactionHash": "304ae40cb5895be4c3a016e33c8d081db14a99f4cc838636e7420c6a0e3032c1",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisbzsyv00k7xvddqbilegqm",
"reactionStepId": "msng8zbgxhhg3ce5pzknw4uz",
"isLeaf": false,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"reactionStep": {
"id": "msng8zbgxhhg3ce5pzknw4uz",
"reactionHash": "953ec97e47c3aef8c1394ce00bc21ffdb57c1f3ab6a19381ab01e40eafe751a6",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsyv00kaxvddwoa75mj4",
"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "xl5fohes695rot0m8eo89w66",
"parentId": "cmisbzsyv00k8xvdd41d4wdad",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "UERPUZBSSSAZJE-UHFFFAOYSA-N",
"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzsyv00k9xvdd99m5wqkg",
"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "vtnp81enrumsrotrrwq8bqg8",
"parentId": "cmisbzsyv00k7xvddqbilegqm",
"reactionStepId": "hedvcwu37za076x2j1ix5scp",
"isLeaf": false,
"molecule": {
"id": "vtnp81enrumsrotrrwq8bqg8",
"inchikey": "UYQMRAQWCFNNAV-NEPJUHHUSA-N",
"smiles": "COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(OC)c1"
},
"reactionStep": {
"id": "hedvcwu37za076x2j1ix5scp",
"reactionHash": "110fc3ee9f806698a4d2c55903b1b94eaf49af7c77b2bb462b442b71ab8b20be",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "u1rz2afwut09bv45p6koj6pd",
"parentId": "cmisbzsyv00k9xvdd99m5wqkg",
"reactionStepId": "agfqk7i9ebfg4wct5aa6i1o7",
"isLeaf": false,
"molecule": {
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"inchikey": "XSZBBJLZDJFILK-KGLIPLIRSA-N",
"smiles": "COc1cc(OC)c([C@@H]2CCN(C)[C@H]2COC(C)=O)c(OC)c1"
},
"reactionStep": {
"id": "agfqk7i9ebfg4wct5aa6i1o7",
"reactionHash": "846b8987ea838dae4c6810a2eac221cb37ad4a7facd284abde72dd534ca8ad8f",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsyv00kcxvdd5px97wsn",
"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "m1a2g3uw1uu8xss4rj9h38l3",
"parentId": "cmisbzsyv00kbxvddj3jfv1lf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "m1a2g3uw1uu8xss4rj9h38l3",
"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-M",
"smiles": "CC(=O)[O-]"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsyv00kdxvddjso12lxo",
"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "krzuf7r13mqjmj9hss4u2dza",
"parentId": "cmisbzsyv00kbxvddj3jfv1lf",
"reactionStepId": "v4jdw0yq76xxwlsfln7b25oy",
"isLeaf": false,
"molecule": {
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"inchikey": "MGNNDUKLPNLAFW-VXGBXAGGSA-N",
"smiles": "COc1cc(OC)c([C@@H]2CCN(C)C[C@H]2O)c(OC)c1"
},
"reactionStep": {
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"reactionHash": "b6191f852b00064560a37173deaca8cd9c1aacc512078506db48eea22c91d4b1",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsyv00kexvdd97dreda8",
"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "ut1tzr7ijzzdgu6xa3flrl45",
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"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "VWRZNLHDQXFHDR-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsyw00kfxvddhw8waouv",
"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "fmut2ljgaenf72m21u0e6207",
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"isLeaf": true,
"molecule": {
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"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-M",
"smiles": "[OH-]"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}