Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc2c(c1)C=CC(=CCl)CO2
InChiKey
PXVCMOXMOGSJLC-UHFFFAOYSA-N
Route Signature
15457097799967740aa9e096de6396b03d341b4ce8f987a8b6e94e0859c84b27
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt2q010jxvdd7cvpbfvx",
"signature": "15457097799967740aa9e096de6396b03d341b4ce8f987a8b6e94e0859c84b27",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt2q010ixvddq94kpx76",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-087/190",
"moleculeId": "gisuphlo3hsosci13ye92x7v",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "gisuphlo3hsosci13ye92x7v",
"inchikey": "PXVCMOXMOGSJLC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=CCl)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt2r010kxvdd6yx784al",
"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "gisuphlo3hsosci13ye92x7v",
"parentId": null,
"reactionStepId": "v2s6dq3jy7u6eig70b27abdk",
"isLeaf": false,
"molecule": {
"id": "gisuphlo3hsosci13ye92x7v",
"inchikey": "PXVCMOXMOGSJLC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=CCl)CO2"
},
"reactionStep": {
"id": "v2s6dq3jy7u6eig70b27abdk",
"reactionHash": "8bffef85a25064f26ae348d179d7ebe51d4e579f95430025437992bc25a214cd",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2r010lxvdd5edgd62h",
"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "ims5przoeimwoycabspushct",
"parentId": "cmisbzt2r010kxvdd6yx784al",
"reactionStepId": "bopsi4hecye3rqyfbufgpzpe",
"isLeaf": false,
"molecule": {
"id": "ims5przoeimwoycabspushct",
"inchikey": "WPZGHSDYTMBTQJ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=O)CO2"
},
"reactionStep": {
"id": "bopsi4hecye3rqyfbufgpzpe",
"reactionHash": "55cb93c8b19dd28179c249e66fa8c4ff566bf373cc8f2effe271abb4731e2c88",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2r010nxvddzlj0hika",
"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "w9ftyd4gc7cuunbwovp4dtq2",
"parentId": "cmisbzt2r010lxvdd5edgd62h",
"reactionStepId": "a8dlrb2pn1zldthzxrni0mc0",
"isLeaf": false,
"molecule": {
"id": "w9ftyd4gc7cuunbwovp4dtq2",
"inchikey": "JAABOVZHLHMOAY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(O)(CO)CO2"
},
"reactionStep": {
"id": "a8dlrb2pn1zldthzxrni0mc0",
"reactionHash": "09b59c481acf0a5ca9d18cbc64a9af35dd59f3525183b7d7ab46a6fef294b9bb",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2r010oxvddhfridwe7",
"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "ix11cfjhujr2ig0shi8rul7p",
"parentId": "cmisbzt2r010nxvddzlj0hika",
"reactionStepId": "mwbd7b6crh7zdj30x2kl175z",
"isLeaf": false,
"molecule": {
"id": "ix11cfjhujr2ig0shi8rul7p",
"inchikey": "XXUZYOFKWGXKKC-UHFFFAOYSA-N",
"smiles": "C=C1C=Cc2cc(C(=O)OC)ccc2OC1"
},
"reactionStep": {
"id": "mwbd7b6crh7zdj30x2kl175z",
"reactionHash": "0509f5f8f4914599b934bf03f96c6547811950b9dda8c3175c6d1f9d3befa3c7",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2s010rxvdd28z9loix",
"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "ch44novioovjrbvow3063lop",
"parentId": "cmisbzt2r010oxvddhfridwe7",
"reactionStepId": "cz28r35w5ll0terkad0atqoq",
"isLeaf": false,
"molecule": {
"id": "ch44novioovjrbvow3063lop",
"inchikey": "WTSDWGYREJGFSV-UHFFFAOYSA-N",
"smiles": "C=C(CI)COc1ccc(C(=O)OC)cc1C=O"
},
"reactionStep": {
"id": "cz28r35w5ll0terkad0atqoq",
"reactionHash": "3cf11567f8a232c2d8ca3c63786e7fe5219a00d07c346e0e046e6ae0c4db6c1a",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2s010sxvdduq990vbu",
"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "vbdppmy28psuvg7irzstpxm8",
"parentId": "cmisbzt2s010rxvdd28z9loix",
"reactionStepId": "vli55jf8o9i6adm4fhvm0jw9",
"isLeaf": false,
"molecule": {
"id": "vbdppmy28psuvg7irzstpxm8",
"inchikey": "ZIBRSWNTUVDBIK-UHFFFAOYSA-N",
"smiles": "C=C(CCl)COc1ccc(C(=O)OC)cc1C=O"
},
"reactionStep": {
"id": "vli55jf8o9i6adm4fhvm0jw9",
"reactionHash": "a8fc26eb93dd8febe5012b2fefd794c41426ca2ec1a10f69ef207f6db1616092",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2s010uxvddx6hcpt01",
"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "e5y66iooy8m0ssdcr2vl5tr1",
"parentId": "cmisbzt2s010sxvdduq990vbu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "e5y66iooy8m0ssdcr2vl5tr1",
"inchikey": "XJFZOSUFGSANIF-UHFFFAOYSA-N",
"smiles": "C=C(CCl)CCl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt2s010vxvddovp68fip",
"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "qt4ledaktlr80dr8ttna2rsp",
"parentId": "cmisbzt2s010sxvdduq990vbu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qt4ledaktlr80dr8ttna2rsp",
"inchikey": "ADSJCWKOKYOJSZ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(O)c(C=O)c1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt2s010txvdd09h083vz",
"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "iy4cuj4sgjzajafndh8g5rvj",
"parentId": "cmisbzt2s010rxvdd28z9loix",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "iy4cuj4sgjzajafndh8g5rvj",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-M",
"smiles": "[I-]"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt2r010pxvddoxaq3stz",
"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisbzt2r010nxvddzlj0hika",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wfo3wxdzf1icttmx9k8so773",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt2s010qxvdd7qljs4xz",
"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzt2r010nxvddzlj0hika",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt2r010mxvddxywiqn19",
"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "wswuxsukfnnpl65rc1rj0npb",
"parentId": "cmisbzt2r010kxvdd6yx784al",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wswuxsukfnnpl65rc1rj0npb",
"inchikey": "JRICKEFXPGZPFZ-UHFFFAOYSA-N",
"smiles": "ClC[P+](c1ccccc1)(c1ccccc1)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
}