Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00mt03ta19ddxg71i4n1",
"signature": "78ac8a36ac54a8a3b38fbfa05ae2c43ad0c85d017a47856613175c82823dadbc",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00mt03t919ddon7smcfa",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00523",
"moleculeId": "avtwzriwn4ccj6fd1eog7vp9",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "avtwzriwn4ccj6fd1eog7vp9",
"inchikey": "LEANDHYNZFMRCI-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cc(C(CC3CC3)C(=O)O)cc(Cl)c2OCC(F)(F)F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00mu03tb19ddpl0ort8c",
"routeId": "cmisc00mt03ta19ddxg71i4n1",
"moleculeId": "avtwzriwn4ccj6fd1eog7vp9",
"parentId": null,
"reactionStepId": "bbp4ib7bn672kdhmph1tmw6e",
"isLeaf": false,
"molecule": {
"id": "avtwzriwn4ccj6fd1eog7vp9",
"inchikey": "LEANDHYNZFMRCI-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cc(C(CC3CC3)C(=O)O)cc(Cl)c2OCC(F)(F)F)cc1"
},
"reactionStep": {
"id": "bbp4ib7bn672kdhmph1tmw6e",
"reactionHash": "9e93b3bd768e45f62483522299a11097204e2094f0cdb27a19f8b0a9dc6d5ea3",
"template": null,
"metadata": "{\"ID\":\"US20120295981A1;0737;1302805\",\"rsmi\":\"CC[O:16][C:14]([CH:9]([c:8]1[cH:7][c:6](-[c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:28][cH:27]2)[c:20]([O:21][CH2:22][C:23]([F:24])([F:25])[F:26])[c:18]([Cl:19])[cH:17]1)[CH2:10][CH:11]1[CH2:12][CH2:13]1)=[O:15]>C1CCOC1.CO.O.O.[Li+].O>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][c:8]([CH:9]([CH2:10][CH:11]3[CH2:12][CH2:13]3)[C:14](=[O:15])[OH:16])[cH:17][c:18]([Cl:19])[c:20]2[O:21][CH2:22][C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]1\"}"
},
"children": [
{
"id": "cmisc00mu03tc19ddlp3hevqu",
"routeId": "cmisc00mt03ta19ddxg71i4n1",
"moleculeId": "frknlfnma4wcapusfdge18ka",
"parentId": "cmisc00mu03tb19ddpl0ort8c",
"reactionStepId": "ijzmpe55zy33hpuwaa9q8tvx",
"isLeaf": false,
"molecule": {
"id": "frknlfnma4wcapusfdge18ka",
"inchikey": "QJEPACGPIRSUIL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(CC1CC1)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C)cc2)c1"
},
"reactionStep": {
"id": "ijzmpe55zy33hpuwaa9q8tvx",
"reactionHash": "dc2728b0f68853c3b4e52522629c04c4c98a6a40c2d7db56fb1f1664019e5b5e",
"template": null,
"metadata": "{\"ID\":\"US20120295981A1;0735;1302804\",\"rsmi\":\"Br[c:22]1[c:15]([O:16][CH2:17][C:18]([F:19])([F:20])[F:21])[c:13]([Cl:14])[cH:12][c:11]([CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:7][CH:8]2[CH2:9][CH2:10]2)[cH:30]1.OB(O)[c:23]1[cH:24][cH:25][c:26]([CH3:27])[cH:28][cH:29]1>COCCOC.[Cs+].F.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][CH:8]1[CH2:9][CH2:10]1)[c:11]1[cH:12][c:13]([Cl:14])[c:15]([O:16][CH2:17][C:18]([F:19])([F:20])[F:21])[c:22](-[c:23]2[cH:24][cH:25][c:26]([CH3:27])[cH:28][cH:29]2)[cH:30]1\"}"
},
"children": [
{
"id": "cmisc00mv03td19ddwyachh9p",
"routeId": "cmisc00mt03ta19ddxg71i4n1",
"moleculeId": "kcegp1os1nqnhvd6wyyyxsnu",
"parentId": "cmisc00mu03tc19ddlp3hevqu",
"reactionStepId": "yc7tdjemm60asksqsto5qx4r",
"isLeaf": false,
"molecule": {
"id": "kcegp1os1nqnhvd6wyyyxsnu",
"inchikey": "QBRRHPTZSJBSIH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(CC1CC1)c1cc(Cl)c(OCC(F)(F)F)c(Br)c1"
},
"reactionStep": {
"id": "yc7tdjemm60asksqsto5qx4r",
"reactionHash": "cc25ca00d3ebffbe55eb8a9810af3f2fb27ad47531e79920ee17afdc78c189a2",
"template": null,
"metadata": "{\"ID\":\"US20120295981A1;0733;1302803\",\"rsmi\":\"Br[CH2:7][CH:8]1[CH2:9][CH2:10]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:11]1[cH:12][c:13]([Br:14])[c:15]([O:16][CH2:17][C:18]([F:19])([F:20])[F:21])[c:22]([Cl:23])[cH:24]1>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][CH:8]1[CH2:9][CH2:10]1)[c:11]1[cH:12][c:13]([Br:14])[c:15]([O:16][CH2:17][C:18]([F:19])([F:20])[F:21])[c:22]([Cl:23])[cH:24]1\"}"
},
"children": [
{
"id": "cmisc00mv03tf19ddyc8t98cx",
"routeId": "cmisc00mt03ta19ddxg71i4n1",
"moleculeId": "maz641tyst5liob4bj9aiqf7",
"parentId": "cmisc00mv03td19ddwyachh9p",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "maz641tyst5liob4bj9aiqf7",
"inchikey": "AEILLAXRDHDKDY-UHFFFAOYSA-N",
"smiles": "BrCC1CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00mv03tg19ddwnz9flb1",
"routeId": "cmisc00mt03ta19ddxg71i4n1",
"moleculeId": "xyeqbs8jpkk0eqf2o9hzya45",
"parentId": "cmisc00mv03td19ddwyachh9p",
"reactionStepId": "lmqwcqsgvd2n61bit8hlfefi",
"isLeaf": false,
"molecule": {
"id": "xyeqbs8jpkk0eqf2o9hzya45",
"inchikey": "CQIPANXPUSQRSY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cc(Cl)c(OCC(F)(F)F)c(Br)c1"
},
"reactionStep": {
"id": "lmqwcqsgvd2n61bit8hlfefi",
"reactionHash": "5524f3865bd31e85a94d7ad86801d495a542a5092a082e904e230c8e243fd1c5",
"template": null,
"metadata": "{\"ID\":\"US20120295981A1;0567;1302733\",\"rsmi\":\"I[CH2:13][C:14]([F:15])([F:16])[F:17].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([OH:12])[c:18]([Cl:19])[cH:20]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([O:12][CH2:13][C:14]([F:15])([F:16])[F:17])[c:18]([Cl:19])[cH:20]1\"}"
},
"children": [
{
"id": "cmisc00mv03th19ddiwwb25qp",
"routeId": "cmisc00mt03ta19ddxg71i4n1",
"moleculeId": "g60ytsmz37i131eu3yvhn77f",
"parentId": "cmisc00mv03tg19ddwnz9flb1",
"reactionStepId": "n7a6mjrnq62ixeqhj5fvrkat",
"isLeaf": false,
"molecule": {
"id": "g60ytsmz37i131eu3yvhn77f",
"inchikey": "SGRHMQRKCHFBSC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cc(Cl)c(O)c(Br)c1"
},
"reactionStep": {
"id": "n7a6mjrnq62ixeqhj5fvrkat",
"reactionHash": "cbca5987a8f264833974f512493071887fd5605357449514409847ec63a1789f",
"template": null,
"metadata": "{\"ID\":\"US20120295981A1;0436;1302685\",\"rsmi\":\"O=S(=O)(Cl)[Cl:14].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([OH:12])[cH:13][cH:15]1>CO.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([OH:12])[c:13]([Cl:14])[cH:15]1\"}"
},
"children": [
{
"id": "cmisc00mv03tj19ddqp17vusx",
"routeId": "cmisc00mt03ta19ddxg71i4n1",
"moleculeId": "o12i7wg1kcewavi2oka1ascj",
"parentId": "cmisc00mv03th19ddiwwb25qp",
"reactionStepId": "fuf4sbwhab7v2wo4i4yxmz22",
"isLeaf": false,
"molecule": {
"id": "o12i7wg1kcewavi2oka1ascj",
"inchikey": "URBNYOULFVVQQK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(O)c(Br)c1"
},
"reactionStep": {
"id": "fuf4sbwhab7v2wo4i4yxmz22",
"reactionHash": "3fa03cb42e52a6b2bdc6ac8cd373e889964041b93c77c3451cb2c7cdfda9febe",
"template": null,
"metadata": "{\"ID\":\"US20120295981A1;0434;1302684\",\"rsmi\":\"Br[Br:10].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:11]([OH:12])[cH:13][cH:14]1>ClC(Cl)(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([OH:12])[cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc00mv03tl19dddsgnyjrg",
"routeId": "cmisc00mt03ta19ddxg71i4n1",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc00mv03tj19ddqp17vusx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00mw03tm19ddl2tfn4wh",
"routeId": "cmisc00mt03ta19ddxg71i4n1",
"moleculeId": "dd01hzgo3fyzfqqmrbs4xbyc",
"parentId": "cmisc00mv03tj19ddqp17vusx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dd01hzgo3fyzfqqmrbs4xbyc",
"inchikey": "HYUPPKVFCGIMDB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(O)cc1"
},
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"children": []
}
]
},
{
"id": "cmisc00mv03tk19dd0x4rr2ib",
"routeId": "cmisc00mt03ta19ddxg71i4n1",
"moleculeId": "zzwtf71mnayfljfr77lbmgok",
"parentId": "cmisc00mv03th19ddiwwb25qp",
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"isLeaf": true,
"molecule": {
"id": "zzwtf71mnayfljfr77lbmgok",
"inchikey": "YBBRCQOCSYXUOC-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00mv03ti19ddwkxsl41t",
"routeId": "cmisc00mt03ta19ddxg71i4n1",
"moleculeId": "ba2o9qn66hd5et0mm07pxjm6",
"parentId": "cmisc00mv03tg19ddwnz9flb1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ba2o9qn66hd5et0mm07pxjm6",
"inchikey": "RKOUFQLNMRAACI-UHFFFAOYSA-N",
"smiles": "FC(F)(F)CI"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc00mv03te19ddk8mqcjwb",
"routeId": "cmisc00mt03ta19ddxg71i4n1",
"moleculeId": "ar4gmeo7oojkczu0kqp9l4td",
"parentId": "cmisc00mu03tc19ddlp3hevqu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ar4gmeo7oojkczu0kqp9l4td",
"inchikey": "BIWQNIMLAISTBV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(B(O)O)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}SMILES
Cc1ccc(-c2cc(C(CC3CC3)C(=O)O)cc(Cl)c2OCC(F)(F)F)cc1
InChiKey
LEANDHYNZFMRCI-UHFFFAOYSA-N
Route Signature
78ac8a36ac54a8a3b38fbfa05ae2c43ad0c85d017a47856613175c82823dadbc