Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)CN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1
InChiKey
SXKKNZHUYVNGIA-UHFFFAOYSA-N
Route Signature
012359614ec0bac84d7bd3e0b678dacc0f0d10ec7384525244390a00bd8e92c5
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c2acc2da374e622e55762cb8",
"signature": "012359614ec0bac84d7bd3e0b678dacc0f0d10ec7384525244390a00bd8e92c5",
"contentHash": "a53e8a2fe5c22eb4abadde5340195607559fbfbf30112e449392bd4366f37c61",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_23da1cb6f94806317e8e3276",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-134/190",
"moleculeId": "sa_31184a0dc8c328880638977c",
"smiles": "NC(=O)CN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_31184a0dc8c328880638977c",
"inchikey": "SXKKNZHUYVNGIA-UHFFFAOYSA-N",
"smiles": "NC(=O)CN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19689",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_31184a0dc8c328880638977c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_31184a0dc8c328880638977c",
"inchikey": "SXKKNZHUYVNGIA-UHFFFAOYSA-N",
"smiles": "NC(=O)CN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"smiles": "NC(=O)CN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1",
"reactionStepId": "sa_fd8bb5b44ecafb0a80821486",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_fd8bb5b44ecafb0a80821486",
"reactionHash": "0fb40825803c66106b2e08fcd7c41548dc326776b3dd23cd47644003553cfaec"
},
"children": [
{
"id": "19690",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_a005533eb54c518289c8818d",
"parentId": "19689",
"isLeaf": true,
"molecule": {
"id": "sa_a005533eb54c518289c8818d",
"inchikey": "JUIKUQOUMZUFQT-UHFFFAOYSA-N",
"smiles": "NC(=O)CBr"
},
"smiles": "NC(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19691",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_6886adb4b9eef71d3fd69113",
"parentId": "19689",
"isLeaf": false,
"molecule": {
"id": "sa_6886adb4b9eef71d3fd69113",
"inchikey": "OGJYNZYWHJMRKL-UHFFFAOYSA-N",
"smiles": "FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(C3CCNCC3)ccc1OCC2"
},
"smiles": "FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(C3CCNCC3)ccc1OCC2",
"reactionStepId": "sa_f3959028a01d974d50ca76ba",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f3959028a01d974d50ca76ba",
"reactionHash": "26bb724eef854034fb6e8f492148e52b4d2ccea8718025e06a02ff066254147b"
},
"children": [
{
"id": "19692",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_3217136aeb4ad821e13a6209",
"parentId": "19691",
"isLeaf": false,
"molecule": {
"id": "sa_3217136aeb4ad821e13a6209",
"inchikey": "SDUTXZZTPMZWBU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1",
"reactionStepId": "sa_24993de99e8497bbceab35ef",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_24993de99e8497bbceab35ef",
"reactionHash": "f2fa00b6c68afaf5a36975bffc6f685f8bdfa78c62b76440e4069967b13c53f9"
},
"children": [
{
"id": "19693",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_356dc388b0c8aecba726dc02",
"parentId": "19692",
"isLeaf": true,
"molecule": {
"id": "sa_356dc388b0c8aecba726dc02",
"inchikey": "VVDCRJGWILREQH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19694",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_04df407c6e513730c18b7e50",
"parentId": "19692",
"isLeaf": false,
"molecule": {
"id": "sa_04df407c6e513730c18b7e50",
"inchikey": "YHZSRGUCGZCIIO-UHFFFAOYSA-N",
"smiles": "FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"smiles": "FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(Br)ccc1OCC2",
"reactionStepId": "sa_137610a362471f74efa36baa",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_137610a362471f74efa36baa",
"reactionHash": "92937606b3dd696da6aa464825695f93ce770241137fcf7c0ec8020ea6380dc3"
},
"children": [
{
"id": "19695",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_45618ebd4ed742f9dc049dfc",
"parentId": "19694",
"isLeaf": false,
"molecule": {
"id": "sa_45618ebd4ed742f9dc049dfc",
"inchikey": "JRQZWYLFEYSGSS-UHFFFAOYSA-N",
"smiles": "CN(C)C=NC(=O)c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"smiles": "CN(C)C=NC(=O)c1cc2n(n1)-c1cc(Br)ccc1OCC2",
"reactionStepId": "sa_268fedc57913f26bb3d93c5b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_268fedc57913f26bb3d93c5b",
"reactionHash": "55169383c4c709187c41e33420f3d8666239aa283f3a797d9d4481e2161e9a97"
},
"children": [
{
"id": "19696",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_d4fb8a50f511c797fb8d031d",
"parentId": "19695",
"isLeaf": false,
"molecule": {
"id": "sa_d4fb8a50f511c797fb8d031d",
"inchikey": "BSEKIJFDFBKQKI-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"smiles": "NC(=O)c1cc2n(n1)-c1cc(Br)ccc1OCC2",
"reactionStepId": "sa_852fa2db4281cd7e2aebf0e8",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_852fa2db4281cd7e2aebf0e8",
"reactionHash": "e847a412ee7ac099b7de4ac03e08b8bc93fe2d7fb8fce632387a098acb09e4b7"
},
"children": [
{
"id": "19697",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_ac9102f726aa1ae68a4d09cd",
"parentId": "19696",
"isLeaf": false,
"molecule": {
"id": "sa_ac9102f726aa1ae68a4d09cd",
"inchikey": "IJAFKBXAAJQNTN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"smiles": "CCOC(=O)c1cc2n(n1)-c1cc(Br)ccc1OCC2",
"reactionStepId": "sa_ee0fa016e7836db7443a3399",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_ee0fa016e7836db7443a3399",
"reactionHash": "37f88d0f17aa4dabe806329f3f7d305240e2f58b3df86877a3546319e3c491ab"
},
"children": [
{
"id": "19698",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_348e7aa7208ada0b297af49a",
"parentId": "19697",
"isLeaf": false,
"molecule": {
"id": "sa_348e7aa7208ada0b297af49a",
"inchikey": "DZINHAVUWFWUHQ-UHFFFAOYSA-N",
"smiles": "C#CCCOc1ccc(Br)cc1NN=C(Cl)C(=O)OCC"
},
"smiles": "C#CCCOc1ccc(Br)cc1NN=C(Cl)C(=O)OCC",
"reactionStepId": "sa_b1e0e7971aa70bc57f33d31a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b1e0e7971aa70bc57f33d31a",
"reactionHash": "a4ba79f74a4e0e5ab7b02d2f72ad00c247b001f76a7dece43091360fc129f004"
},
"children": [
{
"id": "19699",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_ee44548e909d8778dc377800",
"parentId": "19698",
"isLeaf": true,
"molecule": {
"id": "sa_ee44548e909d8778dc377800",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-M",
"smiles": "O=N[O-]"
},
"smiles": "O=N[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19700",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_46d390981693e4c377ba40b9",
"parentId": "19698",
"isLeaf": true,
"molecule": {
"id": "sa_46d390981693e4c377ba40b9",
"inchikey": "LKCPJWGMAIRBJV-UHFFFAOYSA-N",
"smiles": "C#CCCOc1ccc(Br)cc1N"
},
"smiles": "C#CCCOc1ccc(Br)cc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19701",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_ae0eb939e3b9533198f770a9",
"parentId": "19698",
"isLeaf": true,
"molecule": {
"id": "sa_ae0eb939e3b9533198f770a9",
"inchikey": "RDULEYWUGKOCMR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cl)C(C)=O"
},
"smiles": "CCOC(=O)C(Cl)C(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "19702",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "19696",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19703",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_d78fcb876b2dc2bc451d189d",
"parentId": "19695",
"isLeaf": true,
"molecule": {
"id": "sa_d78fcb876b2dc2bc451d189d",
"inchikey": "ZSXGLVDWWRXATF-UHFFFAOYSA-N",
"smiles": "COC(OC)N(C)C"
},
"smiles": "COC(OC)N(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19704",
"routeId": "sa_c2acc2da374e622e55762cb8",
"moleculeId": "sa_81c6ed6adc42c221bc04f6cc",
"parentId": "19694",
"isLeaf": true,
"molecule": {
"id": "sa_81c6ed6adc42c221bc04f6cc",
"inchikey": "OPMFFAOEPFATTG-UHFFFAOYSA-N",
"smiles": "NNCC(F)(F)F"
},
"smiles": "NNCC(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}