Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc([C@H]4CC[C@H](N5CCN(C)CC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC
InChiKey
HZOFIHCVZSUCBZ-DIVCQZSQSA-N
Route Signature
0213586e1655355ef9bf894fefd60d47891bae35d891fa22d43b20be80f670a1
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt2u010yxvddt22d7t3r",
"signature": "0213586e1655355ef9bf894fefd60d47891bae35d891fa22d43b20be80f670a1",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzt2t010xxvddby7swzyh",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-088/190",
"moleculeId": "r67ez8965x94rtay2e2fx5ek",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "r67ez8965x94rtay2e2fx5ek",
"inchikey": "HZOFIHCVZSUCBZ-DIVCQZSQSA-N",
"smiles": "CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc([C@H]4CC[C@H](N5CCN(C)CC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt2v010zxvddwm4inp8r",
"routeId": "cmisbzt2u010yxvddt22d7t3r",
"moleculeId": "r67ez8965x94rtay2e2fx5ek",
"parentId": null,
"reactionStepId": "nl19b23lz47vkc8d74q9vpxu",
"isLeaf": false,
"molecule": {
"id": "r67ez8965x94rtay2e2fx5ek",
"inchikey": "HZOFIHCVZSUCBZ-DIVCQZSQSA-N",
"smiles": "CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc([C@H]4CC[C@H](N5CCN(C)CC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC"
},
"reactionStep": {
"id": "nl19b23lz47vkc8d74q9vpxu",
"reactionHash": "b2cc075070bbd5a54b9330d386982cfaa166440ae47d7cc28786604e7cfd4eb2",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzt2u010yxvddt22d7t3r",
"moleculeId": "u5be984kivwxs94hxoy1atv5",
"parentId": "cmisbzt2v010zxvddwm4inp8r",
"reactionStepId": "d6a3g0lbq8sxk5opak8kca6l",
"isLeaf": false,
"molecule": {
"id": "u5be984kivwxs94hxoy1atv5",
"inchikey": "REWINMHXZNBIEO-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)c(OC)c1)OCC"
},
"reactionStep": {
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"reactionHash": "ec9f8d4745d87c27717801a093d299a7f6c7312684e4b9d3ed8e864c12192b90",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "rn4tz6v5t1zz88zkh8rqryc0",
"parentId": "cmisbzt2v0110xvdd8619zy6v",
"reactionStepId": "g2gslxy4igb6vhf861lpgeoo",
"isLeaf": false,
"molecule": {
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"inchikey": "DNNDDLFRUBPDQH-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(Cc1ccc(N)c(OC)c1)OCC"
},
"reactionStep": {
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"reactionHash": "3f236500baa2cebe92ddd624c6887f718de8170261d1a0c49dc967de76604127",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "unvc12aw9pn0f0ikjn2n8478",
"parentId": "cmisbzt2v0112xvddaf70x5fp",
"reactionStepId": "t9rl5otugihp4ijqi0ngl8f1",
"isLeaf": false,
"molecule": {
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"inchikey": "UUYZRMJSFVQJAD-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(Cc1ccc([N+](=O)[O-])c(OC)c1)OCC"
},
"reactionStep": {
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"reactionHash": "1d2e62da18acb439d8a3e62bea2232bc733f51608dac42b2981a9a4ee38a4a73",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzt2u010yxvddt22d7t3r",
"moleculeId": "qdf1wg14py4uiqnx9y0w7m3j",
"parentId": "cmisbzt2w0116xvddowyh9edn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "BDZBKCUKTQZUTL-UHFFFAOYSA-N",
"smiles": "CCOP(OCC)OCC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt2w0119xvdd0s4f1q3h",
"routeId": "cmisbzt2u010yxvddt22d7t3r",
"moleculeId": "ctvcm0jkpuu56bsvdp5eu06n",
"parentId": "cmisbzt2w0116xvddowyh9edn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ctvcm0jkpuu56bsvdp5eu06n",
"inchikey": "ZDMISTLJKQDGTB-UHFFFAOYSA-N",
"smiles": "COc1cc(CBr)ccc1[N+](=O)[O-]"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt2v0113xvddpg2spybm",
"routeId": "cmisbzt2u010yxvddt22d7t3r",
"moleculeId": "pvyvx5bv2olr8t3i435xlku5",
"parentId": "cmisbzt2v0110xvdd8619zy6v",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "pvyvx5bv2olr8t3i435xlku5",
"inchikey": "IDRUEHMBFUJKAK-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1cnc(Cl)nc1Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt2v0111xvdd5b4w7ltk",
"routeId": "cmisbzt2u010yxvddt22d7t3r",
"moleculeId": "f3irpmfhlctfya6uwoxekkbh",
"parentId": "cmisbzt2v010zxvddwm4inp8r",
"reactionStepId": "n537dm8tsaz39x84dv1ej22q",
"isLeaf": false,
"molecule": {
"id": "f3irpmfhlctfya6uwoxekkbh",
"inchikey": "WXURPYNOWOYQFD-SHTZXODSSA-N",
"smiles": "CN1CCN([C@H]2CC[C@H](c3ccc(N)c4c3CN(C)C4=O)CC2)CC1"
},
"reactionStep": {
"id": "n537dm8tsaz39x84dv1ej22q",
"reactionHash": "b5ad6ad9d83c782ad90e468f5317062cd47f6f2441b56f35a8c961c845ec9629",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2w0114xvddt2cg0fm2",
"routeId": "cmisbzt2u010yxvddt22d7t3r",
"moleculeId": "y51uux2mzdis194now2yv0ok",
"parentId": "cmisbzt2v0111xvdd5b4w7ltk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt2w0115xvdd52no592z",
"routeId": "cmisbzt2u010yxvddt22d7t3r",
"moleculeId": "spyzl024mpcx1ql7fsjn7uv3",
"parentId": "cmisbzt2v0111xvdd5b4w7ltk",
"reactionStepId": "blmp5i2eucd794ylkll9y6rs",
"isLeaf": false,
"molecule": {
"id": "spyzl024mpcx1ql7fsjn7uv3",
"inchikey": "DYSJKPUEAHZKGZ-UHFFFAOYSA-N",
"smiles": "CN1Cc2c(C3CCC(=O)CC3)ccc(N)c2C1=O"
},
"reactionStep": {
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"reactionHash": "cdafec5a280c47b9221d1b1c3379333727d87233cee7645ad7d5c532deafde77",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "ay8ix0oq8g4hmcwk0yihytus",
"parentId": "cmisbzt2w0115xvdd52no592z",
"reactionStepId": "m0gmc732oncunlgog6276dd7",
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"molecule": {
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"inchikey": "KNNJJOFCCMJQQX-UHFFFAOYSA-N",
"smiles": "CN1Cc2c(C3CCC4(CC3)OCCO4)ccc(N)c2C1=O"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"molecule": {
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"smiles": "CN1Cc2c(C3=CCC4(CC3)OCCO4)ccc(N)c2C1=O"
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"metadata": "{}"
},
"children": [
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"molecule": {
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"inchikey": "JCHWHOHZZYWUMP-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C"
},
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{
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}
]
}
]
}
]
}
]
}
]
}
}