Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCN1CCCN(C)CC1
InChiKey
PPBBLEQZGLSNEN-UHFFFAOYSA-N
Route Signature
3deea84bba899c3e4d59fd505b5b3c8e139c5bdad3eb57f2eb9a45e83c28fd34
Synthesis route with 9 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_524a296a3a9b5389e17a4c07",
"signature": "3deea84bba899c3e4d59fd505b5b3c8e139c5bdad3eb57f2eb9a45e83c28fd34",
"contentHash": "cef5ecd0754cca3bb0f48cf59453a81582009a3dfed9f9548b4f3022fcd85854",
"length": 9,
"isConvergent": true
},
"target": {
"id": "sa_2ed36d2cce274009ad0d32d4",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-045/190",
"moleculeId": "sa_fb8f4f7734773001fac4ed60",
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCN1CCCN(C)CC1",
"routeLength": 9,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_fb8f4f7734773001fac4ed60",
"inchikey": "PPBBLEQZGLSNEN-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCN1CCCN(C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18611",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_fb8f4f7734773001fac4ed60",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_fb8f4f7734773001fac4ed60",
"inchikey": "PPBBLEQZGLSNEN-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCN1CCCN(C)CC1"
},
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCN1CCCN(C)CC1",
"reactionStepId": "sa_4551175dec79de62371c20f3",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4551175dec79de62371c20f3",
"reactionHash": "c004947b959c5aed94e70b2014b7fbe170e4adcd196313fbcd37f99ff5ad28f1"
},
"children": [
{
"id": "18612",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_55aa0c5a490597fb0d84d55f",
"parentId": "18611",
"isLeaf": false,
"molecule": {
"id": "sa_55aa0c5a490597fb0d84d55f",
"inchikey": "BEPIGNUIPKFPLJ-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCCl"
},
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCCl",
"reactionStepId": "sa_8c3cc426b79a8b63ceb111cf",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_8c3cc426b79a8b63ceb111cf",
"reactionHash": "c852608917cb2ac1fbc490c83b58ad34307ec74aeb12389fe55642a15af223d3"
},
"children": [
{
"id": "18613",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_950fcefdf1630fd652b39428",
"parentId": "18612",
"isLeaf": true,
"molecule": {
"id": "sa_950fcefdf1630fd652b39428",
"inchikey": "JTYUIAOHIYZBPB-UHFFFAOYSA-N",
"smiles": "ClCCCCCCBr"
},
"smiles": "ClCCCCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18614",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_519e4d79c2296d6608ca783c",
"parentId": "18612",
"isLeaf": false,
"molecule": {
"id": "sa_519e4d79c2296d6608ca783c",
"inchikey": "USSFBRQTHOAPNE-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1O"
},
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1O",
"reactionStepId": "sa_d0f7d297ca8563037ecfea46",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d0f7d297ca8563037ecfea46",
"reactionHash": "397bd3d20428c58d9e73a0b462a00bd9b8a3c061f9e542073f0768cf5231e7ce"
},
"children": [
{
"id": "18615",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_08e6a344e81ef8d8aa6662d2",
"parentId": "18614",
"isLeaf": false,
"molecule": {
"id": "sa_08e6a344e81ef8d8aa6662d2",
"inchikey": "SDJACJGMKGMWMS-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCC1CC1"
},
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCC1CC1",
"reactionStepId": "sa_92c474d2fb05db1cf05f2ea5",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_92c474d2fb05db1cf05f2ea5",
"reactionHash": "61ad151740273e0aeadda0cde43f5b9d27c46dca8d1489c02174f9e733d9251f"
},
"children": [
{
"id": "18616",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_cfddf10fd740f16f10889925",
"parentId": "18615",
"isLeaf": true,
"molecule": {
"id": "sa_cfddf10fd740f16f10889925",
"inchikey": "KKWRVUBDCJQHBZ-UHFFFAOYSA-N",
"smiles": "Clc1cncc(Cl)c1Cl"
},
"smiles": "Clc1cncc(Cl)c1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18617",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_d8ebc274dd1e76062a312523",
"parentId": "18615",
"isLeaf": false,
"molecule": {
"id": "sa_d8ebc274dd1e76062a312523",
"inchikey": "OJODTBGXGCWFGD-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(N)cc(=O)[nH]c2c1OCC1CC1"
},
"smiles": "COc1ccc2c(N)cc(=O)[nH]c2c1OCC1CC1",
"reactionStepId": "sa_045f1c1fad44ef20051d476d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_045f1c1fad44ef20051d476d",
"reactionHash": "14bc4a54ad0fdf1dfe580bef65e25012fad79c86dbb7448443294a895699c103"
},
"children": [
{
"id": "18618",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_04399093f22d8f6ea42a3390",
"parentId": "18617",
"isLeaf": false,
"molecule": {
"id": "sa_04399093f22d8f6ea42a3390",
"inchikey": "NTONLSDYSKFLKO-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(O)cc(=O)[nH]c2c1OCC1CC1"
},
"smiles": "COc1ccc2c(O)cc(=O)[nH]c2c1OCC1CC1",
"reactionStepId": "sa_b395919f9b082f980a204f3b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b395919f9b082f980a204f3b",
"reactionHash": "d79106a4746d0631946bbb959b0a43ccbf6045e053d11db388bce393396682fe"
},
"children": [
{
"id": "18619",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_455540fb515ba44f2675ccfc",
"parentId": "18618",
"isLeaf": false,
"molecule": {
"id": "sa_455540fb515ba44f2675ccfc",
"inchikey": "CWKHZIRBUSMCMT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(OC)c(OCC2CC2)c1NC(C)=O"
},
"smiles": "COC(=O)c1ccc(OC)c(OCC2CC2)c1NC(C)=O",
"reactionStepId": "sa_a65253deed59eca7f1ffe044",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a65253deed59eca7f1ffe044",
"reactionHash": "86479a5bffde24cbd73b009d1c2339c24b160e5619167e42ec462e2e32188fe1"
},
"children": [
{
"id": "18620",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_4e5202acd4846184d66e99cf",
"parentId": "18619",
"isLeaf": false,
"molecule": {
"id": "sa_4e5202acd4846184d66e99cf",
"inchikey": "QYIOLJZIYAGRRU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(OC)c(OCC2CC2)c1N"
},
"smiles": "COC(=O)c1ccc(OC)c(OCC2CC2)c1N",
"reactionStepId": "sa_a3b72e6159d21887b4eae05c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a3b72e6159d21887b4eae05c",
"reactionHash": "4ca09d85f279d0c01094c1f8338c6c9855300dc24675618cbd4123383ef9459f"
},
"children": [
{
"id": "18621",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_cc139f629a9d15b58b7a81f0",
"parentId": "18620",
"isLeaf": false,
"molecule": {
"id": "sa_cc139f629a9d15b58b7a81f0",
"inchikey": "JSBLIWSQNWRLGZ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(OC)c(OCC2CC2)c1[N+](=O)[O-]"
},
"smiles": "COC(=O)c1ccc(OC)c(OCC2CC2)c1[N+](=O)[O-]",
"reactionStepId": "sa_e2cfad1dba34741d65063198",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_e2cfad1dba34741d65063198",
"reactionHash": "4cadb6ff699260c4ebf0732a5f6dc65f3d9070354b620edbc340f4ee69b79c97"
},
"children": [
{
"id": "18622",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_5a1d33ad6f42796c898036f4",
"parentId": "18621",
"isLeaf": true,
"molecule": {
"id": "sa_5a1d33ad6f42796c898036f4",
"inchikey": "AEILLAXRDHDKDY-UHFFFAOYSA-N",
"smiles": "BrCC1CC1"
},
"smiles": "BrCC1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18623",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_7a41b0d9b956cc493331c294",
"parentId": "18621",
"isLeaf": true,
"molecule": {
"id": "sa_7a41b0d9b956cc493331c294",
"inchikey": "DASSLOKKAXNYHY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(OC)c(O)c1[N+](=O)[O-]"
},
"smiles": "COC(=O)c1ccc(OC)c(O)c1[N+](=O)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "18624",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "18619",
"isLeaf": false,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": "sa_78e09fc76b7094a01cb237e9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_78e09fc76b7094a01cb237e9",
"reactionHash": "953ec97e47c3aef8c1394ce00bc21ffdb57c1f3ab6a19381ab01e40eafe751a6"
},
"children": [
{
"id": "18625",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_88fde26d3849574155770f90",
"parentId": "18624",
"isLeaf": true,
"molecule": {
"id": "sa_88fde26d3849574155770f90",
"inchikey": "UERPUZBSSSAZJE-UHFFFAOYSA-N",
"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
"smiles": "O=C1OC(=O)c2c(Cl)cccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "18626",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_48a04fe075a134dea09b0838",
"parentId": "18617",
"isLeaf": true,
"molecule": {
"id": "sa_48a04fe075a134dea09b0838",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-O",
"smiles": "[NH4+]"
},
"smiles": "[NH4+]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "18627",
"routeId": "sa_524a296a3a9b5389e17a4c07",
"moleculeId": "sa_102cb9a9aaef61d148f45b5f",
"parentId": "18611",
"isLeaf": true,
"molecule": {
"id": "sa_102cb9a9aaef61d148f45b5f",
"inchikey": "FXHRAKUEZPSMLJ-UHFFFAOYSA-N",
"smiles": "CN1CCCNCC1"
},
"smiles": "CN1CCCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}